mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15636 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
8662662afe
commit
756cac0f60
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@ -61,6 +61,7 @@ sub-directories:
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accelerate: use of all the various accelerator packages
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balance: dynamic load balancing, 2d system
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body: body particles, 2d system
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cmap: CMAP 5-body contributions to CHARMM force field
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colloid: big colloid particles in a small particle solvent, 2d system
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coreshell: adiabatic core/shell model
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comb: models using the COMB potential
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,380 @@
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Created by charmm2lammps v1.8.2.6 beta on Sun Mar 20 00:26:35 EDT 2016
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34 atoms
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33 bonds
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57 angles
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75 dihedrals
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7 impropers
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2 crossterms
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13 atom types
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15 bond types
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30 angle types
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42 dihedral types
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5 improper types
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-34.414709 45.585291 xlo xhi
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-36.134827 43.865173 ylo yhi
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-39.349142 40.650858 zlo zhi
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Masses
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1 1.008 # H
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2 1.008 # HC
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3 1.008 # HA
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4 1.008 # HB
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5 12.011 # C
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6 12.011 # CT1
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7 12.011 # CT2
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8 12.011 # CT3
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9 12.011 # CC
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10 14.007 # NH1
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11 14.007 # NH3
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12 15.999 # O
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13 15.999 # OC
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Pair Coeffs
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1 0.046 0.400013524445 0.046 0.400013524445 # H
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2 0.046 0.400013524445 0.046 0.400013524445 # HC
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3 0.022 2.35197261589 0.022 2.35197261589 # HA
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4 0.022 2.35197261589 0.022 2.35197261589 # HB
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5 0.11 3.56359487256 0.11 3.56359487256 # C
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6 0.02 4.05358916754 0.01 3.38541512893 # CT1
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7 0.055 3.87540942391 0.01 3.38541512893 # CT2
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8 0.08 3.67050271874 0.01 3.38541512893 # CT3
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9 0.07 3.56359487256 0.07 3.56359487256 # CC
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10 0.2 3.29632525712 0.2 2.76178602624 # NH1
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11 0.2 3.29632525712 0.2 3.29632525712 # NH3
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12 0.12 3.02905564168 0.12 2.49451641079 # O
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13 0.12 3.02905564168 0.12 3.02905564168 # OC
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Atoms
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1 1 11 -0.3 0.0088076654 -0.0395361015 -0.0125765907 # NH3
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2 1 2 0.33 -0.3781208354 -1.0038773849 -0.01724272 # HC
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3 1 2 0.33 -0.3448285543 0.4901827566 -0.8403800387 # HC
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4 1 2 0.33 -0.3306420078 0.4732826156 0.8294424358 # HC
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5 1 7 0.13 1.526230489 -0.0164860529 -0.0402820599 # CT2
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6 1 4 0.09 1.8596639218 -0.5263587482 -0.9333647137 # HB
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7 1 4 0.09 1.8904342902 -0.4510777655 0.8809945249 # HB
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8 1 5 0.51 2.0135471936 1.4020233344 -0.1137107587 # C
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9 1 12 -0.51 1.1818164992 2.2781068718 -0.313197467 # O
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10 2 10 -0.47 3.3194424268 1.666672014 0.0713249543 # NH1
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11 2 1 0.31 4.0409429153 0.9783582555 0.1693897169 # H
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12 2 6 0.07 3.8529467728 3.0161771739 0.0690818527 # CT1
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13 2 4 0.09 3.5315723829 3.5134434764 -0.8378950509 # HB
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14 2 8 -0.27 3.3981217437 3.8178727883 1.3071600161 # CT3
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15 2 3 0.09 2.2921877645 3.9163330652 1.3111957959 # HA
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16 2 3 0.09 3.7142964083 3.3104118688 2.2424399743 # HA
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17 2 3 0.09 3.8238672849 4.8446179852 1.2978564897 # HA
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18 2 5 0.51 5.3731873136 2.946062408 0.0042414688 # C
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19 2 12 -0.51 5.9268816775 1.8488403755 0.0011766847 # O
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20 3 10 -0.47 6.0445386951 4.1111769168 -0.0636349698 # NH1
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21 3 1 0.31 5.5768514013 4.9972489389 -0.0653583036 # H
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22 3 7 -0.02 7.4911642129 4.2772062416 -0.0346088891 # CT2
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23 3 4 0.09 7.9218377956 3.8786283786 -0.9407244447 # HB
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24 3 4 0.09 7.8877470687 3.8607990619 0.8803359097 # HB
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25 3 5 0.51 7.7351287723 5.7597169026 -0.0088736611 # C
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26 3 12 -0.51 6.7657462979 6.5189223559 0.005150418 # O
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27 4 10 -0.47 9.0014031015 6.1940849758 -0.0045995102 # NH1
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28 4 1 0.31 9.8272711181 5.6225413025 -0.008448093 # H
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29 4 7 -0.02 9.4067557288 7.5845263022 0.0016383819 # CT2
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30 4 4 0.09 9.0736276253 8.0578903151 0.9119901724 # HB
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31 4 4 0.09 9.0736165596 8.064051906 -0.9055419386 # HB
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32 4 9 0.34 10.9382207556 7.612479283 0.0008762597 # CC
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33 4 13 -0.67 11.5487033003 6.5062943609 -0.0007524693 # OC
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34 4 13 -0.67 11.5055524841 8.734223435 0.0013684148 # OC
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Bond Coeffs
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1 250 1.49 # C CT1
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2 250 1.49 # C CT2
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3 370 1.345 # C NH1
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4 620 1.23 # C O
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5 200 1.522 # CC CT2
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6 525 1.26 # CC OC
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7 222.5 1.538 # CT1 CT3
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8 330 1.08 # CT1 HB
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9 320 1.43 # CT1 NH1
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10 330 1.08 # CT2 HB
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11 320 1.43 # CT2 NH1
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12 200 1.48 # CT2 NH3
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13 322 1.111 # CT3 HA
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14 440 0.997 # H NH1
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15 403 1.04 # HC NH3
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Bonds
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1 15 2 1 # HC NH3
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2 15 3 1 # HC NH3
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3 15 4 1 # HC NH3
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4 12 1 5 # CT2 NH3
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5 2 8 5 # C CT2
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6 3 8 10 # C NH1
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7 10 5 6 # CT2 HB
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8 10 5 7 # CT2 HB
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9 4 9 8 # C O
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10 7 14 12 # CT1 CT3
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11 14 10 11 # H NH1
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12 9 10 12 # CT1 NH1
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13 1 18 12 # C CT1
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14 3 18 20 # C NH1
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15 8 12 13 # CT1 HB
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16 13 14 15 # CT3 HA
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17 13 14 16 # CT3 HA
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18 13 14 17 # CT3 HA
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19 4 19 18 # C O
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20 14 20 21 # H NH1
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21 11 20 22 # CT2 NH1
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22 2 25 22 # C CT2
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23 3 25 27 # C NH1
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24 10 22 23 # CT2 HB
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25 10 22 24 # CT2 HB
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26 4 26 25 # C O
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27 14 27 28 # H NH1
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28 11 27 29 # CT2 NH1
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29 5 32 29 # CC CT2
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30 10 29 30 # CT2 HB
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31 10 29 31 # CT2 HB
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32 6 32 34 # CC OC
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33 6 32 33 # CC OC
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Angle Coeffs
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1 52 108 0 0 # C CT1 CT3
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2 50 109.5 0 0 # C CT1 HB
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3 50 107 0 0 # C CT1 NH1
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4 50 109.5 0 0 # C CT2 HB
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5 50 107 0 0 # C CT2 NH1
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6 43.7 110 0 0 # C CT2 NH3
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7 50 120 0 0 # C NH1 CT1
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8 50 120 0 0 # C NH1 CT2
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9 34 123 0 0 # C NH1 H
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10 50 109.5 0 0 # CC CT2 HB
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11 50 107 0 0 # CC CT2 NH1
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12 80 116.5 0 0 # CT1 C NH1
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13 80 121 0 0 # CT1 C O
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14 33.43 110.1 22.53 2.179 # CT1 CT3 HA
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15 35 117 0 0 # CT1 NH1 H
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16 80 116.5 0 0 # CT2 C NH1
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17 80 121 0 0 # CT2 C O
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18 40 118 50 2.388 # CT2 CC OC
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19 35 117 0 0 # CT2 NH1 H
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20 30 109.5 20 2.074 # CT2 NH3 HC
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21 35 111 0 0 # CT3 CT1 HB
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22 70 113.5 0 0 # CT3 CT1 NH1
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23 35.5 108.4 5.4 1.802 # HA CT3 HA
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24 48 108 0 0 # HB CT1 NH1
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25 36 115 0 0 # HB CT2 HB
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26 48 108 0 0 # HB CT2 NH1
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27 51.5 107.5 0 0 # HB CT2 NH3
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28 44 109.5 0 0 # HC NH3 HC
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29 80 122.5 0 0 # NH1 C O
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30 100 124 70 2.225 # OC CC OC
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Angles
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1 28 2 1 3 # HC NH3 HC
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2 28 2 1 4 # HC NH3 HC
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3 20 2 1 5 # CT2 NH3 HC
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4 28 3 1 4 # HC NH3 HC
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5 20 3 1 5 # CT2 NH3 HC
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6 20 4 1 5 # CT2 NH3 HC
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7 27 1 5 6 # HB CT2 NH3
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8 27 1 5 7 # HB CT2 NH3
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9 6 1 5 8 # C CT2 NH3
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10 25 6 5 7 # HB CT2 HB
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11 4 6 5 8 # C CT2 HB
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12 4 7 5 8 # C CT2 HB
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13 17 5 8 9 # CT2 C O
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14 16 5 8 10 # CT2 C NH1
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15 29 9 8 10 # NH1 C O
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16 9 8 10 11 # C NH1 H
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17 7 8 10 12 # C NH1 CT1
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18 15 11 10 12 # CT1 NH1 H
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19 24 10 12 13 # HB CT1 NH1
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20 22 10 12 14 # CT3 CT1 NH1
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21 3 10 12 18 # C CT1 NH1
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22 21 13 12 14 # CT3 CT1 HB
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23 2 13 12 18 # C CT1 HB
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24 1 14 12 18 # C CT1 CT3
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25 14 12 14 15 # CT1 CT3 HA
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26 14 12 14 16 # CT1 CT3 HA
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27 14 12 14 17 # CT1 CT3 HA
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28 23 15 14 16 # HA CT3 HA
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29 23 15 14 17 # HA CT3 HA
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30 23 16 14 17 # HA CT3 HA
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31 13 12 18 19 # CT1 C O
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32 12 12 18 20 # CT1 C NH1
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33 29 19 18 20 # NH1 C O
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34 9 18 20 21 # C NH1 H
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35 8 18 20 22 # C NH1 CT2
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36 19 21 20 22 # CT2 NH1 H
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37 26 20 22 23 # HB CT2 NH1
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38 26 20 22 24 # HB CT2 NH1
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39 5 20 22 25 # C CT2 NH1
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40 25 23 22 24 # HB CT2 HB
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41 4 23 22 25 # C CT2 HB
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42 4 24 22 25 # C CT2 HB
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43 17 22 25 26 # CT2 C O
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44 16 22 25 27 # CT2 C NH1
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45 29 26 25 27 # NH1 C O
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46 9 25 27 28 # C NH1 H
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47 8 25 27 29 # C NH1 CT2
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48 19 28 27 29 # CT2 NH1 H
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49 26 27 29 30 # HB CT2 NH1
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50 26 27 29 31 # HB CT2 NH1
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51 11 27 29 32 # CC CT2 NH1
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52 25 30 29 31 # HB CT2 HB
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53 10 30 29 32 # CC CT2 HB
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54 10 31 29 32 # CC CT2 HB
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55 18 29 32 33 # CT2 CC OC
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56 18 29 32 34 # CT2 CC OC
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57 30 33 32 34 # OC CC OC
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Dihedral Coeffs
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1 0.2 3 0 1 # C CT1 CT3 HA
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2 0.2 1 180 1 # C CT1 NH1 C
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3 0 1 0 1 # C CT1 NH1 H
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4 0.2 1 180 1 # C CT2 NH1 C
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5 0 1 0 1 # C CT2 NH1 H
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6 0.1 3 0 1 # C CT2 NH3 HC
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7 1.8 1 0 1 # C NH1 CT1 CT3
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8 0 1 0 1 # C NH1 CT1 HB
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9 0.2 1 180 1 # C NH1 CT2 CC
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10 0 1 0 1 # C NH1 CT2 HB
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11 0 1 0 1 # CC CT2 NH1 H
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12 1.6 1 0 1 # CT1 C NH1 CT2
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13 2.5 2 180 0 # CT1 C NH1 CT2
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14 2.5 2 180 1 # CT1 C NH1 H
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15 1.6 1 0 1 # CT1 NH1 C CT2
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16 2.5 2 180 0 # CT1 NH1 C CT2
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17 2.5 2 180 1 # CT1 NH1 C O
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18 1.6 1 0 1 # CT2 C NH1 CT2
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19 2.5 2 180 0 # CT2 C NH1 CT2
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20 2.5 2 180 1 # CT2 C NH1 H
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21 2.5 2 180 1 # CT2 NH1 C O
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22 0 1 0 1 # CT3 CT1 C NH1
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23 1.4 1 0 1 # CT3 CT1 C O
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24 0 1 0 1 # CT3 CT1 NH1 H
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25 2.5 2 180 1 # H NH1 C O
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26 0 1 0 1 # H NH1 CT1 HB
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27 0 1 0 1 # H NH1 CT2 HB
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28 0.2 3 0 1 # HA CT3 CT1 HB
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29 0.2 3 0 1 # HA CT3 CT1 NH1
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30 0 1 0 1 # HB CT1 C NH1
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31 0 1 0 1 # HB CT1 C O
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32 0 1 0 1 # HB CT2 C NH1
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33 0 1 0 1 # HB CT2 C O
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34 0.05 6 180 1 # HB CT2 CC OC
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35 0.1 3 0 1 # HB CT2 NH3 HC
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36 0.6 1 0 1 # NH1 C CT1 NH1
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37 0.6 1 0 1 # NH1 C CT2 NH1
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38 0.4 1 0 1 # NH1 C CT2 NH3
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39 0 1 0 1 # NH1 CT1 C O
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40 0 1 0 1 # NH1 CT2 C O
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41 0.05 6 180 1 # NH1 CT2 CC OC
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42 0 1 0 1 # NH3 CT2 C O
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Dihedrals
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1 42 1 5 8 9 # NH3 CT2 C O
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2 38 1 5 8 10 # NH1 C CT2 NH3
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3 35 2 1 5 6 # HB CT2 NH3 HC
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4 35 2 1 5 7 # HB CT2 NH3 HC
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5 6 2 1 5 8 # C CT2 NH3 HC
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6 35 3 1 5 6 # HB CT2 NH3 HC
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7 35 3 1 5 7 # HB CT2 NH3 HC
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8 6 3 1 5 8 # C CT2 NH3 HC
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9 35 4 1 5 6 # HB CT2 NH3 HC
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10 35 4 1 5 7 # HB CT2 NH3 HC
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11 6 4 1 5 8 # C CT2 NH3 HC
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12 20 5 8 10 11 # CT2 C NH1 H
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13 15 5 8 10 12 # CT1 NH1 C CT2
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14 16 5 8 10 12 # CT1 NH1 C CT2
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15 33 6 5 8 9 # HB CT2 C O
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16 32 6 5 8 10 # HB CT2 C NH1
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17 33 7 5 8 9 # HB CT2 C O
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18 32 7 5 8 10 # HB CT2 C NH1
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19 8 8 10 12 13 # C NH1 CT1 HB
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20 7 8 10 12 14 # C NH1 CT1 CT3
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21 2 8 10 12 18 # C CT1 NH1 C
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22 25 9 8 10 11 # H NH1 C O
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23 17 9 8 10 12 # CT1 NH1 C O
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24 29 10 12 14 15 # HA CT3 CT1 NH1
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25 29 10 12 14 16 # HA CT3 CT1 NH1
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26 29 10 12 14 17 # HA CT3 CT1 NH1
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27 39 10 12 18 19 # NH1 CT1 C O
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28 36 10 12 18 20 # NH1 C CT1 NH1
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29 26 11 10 12 13 # H NH1 CT1 HB
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30 24 11 10 12 14 # CT3 CT1 NH1 H
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31 3 11 10 12 18 # C CT1 NH1 H
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32 14 12 18 20 21 # CT1 C NH1 H
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33 12 12 18 20 22 # CT1 C NH1 CT2
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34 13 12 18 20 22 # CT1 C NH1 CT2
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35 28 13 12 14 15 # HA CT3 CT1 HB
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36 28 13 12 14 16 # HA CT3 CT1 HB
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37 28 13 12 14 17 # HA CT3 CT1 HB
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38 31 13 12 18 19 # HB CT1 C O
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39 30 13 12 18 20 # HB CT1 C NH1
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40 23 14 12 18 19 # CT3 CT1 C O
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41 22 14 12 18 20 # CT3 CT1 C NH1
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42 1 15 14 12 18 # C CT1 CT3 HA
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43 1 16 14 12 18 # C CT1 CT3 HA
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44 1 17 14 12 18 # C CT1 CT3 HA
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45 10 18 20 22 23 # C NH1 CT2 HB
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46 10 18 20 22 24 # C NH1 CT2 HB
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47 4 18 20 22 25 # C CT2 NH1 C
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48 25 19 18 20 21 # H NH1 C O
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49 21 19 18 20 22 # CT2 NH1 C O
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50 40 20 22 25 26 # NH1 CT2 C O
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51 37 20 22 25 27 # NH1 C CT2 NH1
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52 27 21 20 22 23 # H NH1 CT2 HB
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53 27 21 20 22 24 # H NH1 CT2 HB
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54 5 21 20 22 25 # C CT2 NH1 H
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55 20 22 25 27 28 # CT2 C NH1 H
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56 18 22 25 27 29 # CT2 C NH1 CT2
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57 19 22 25 27 29 # CT2 C NH1 CT2
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58 33 23 22 25 26 # HB CT2 C O
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59 32 23 22 25 27 # HB CT2 C NH1
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60 33 24 22 25 26 # HB CT2 C O
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61 32 24 22 25 27 # HB CT2 C NH1
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62 10 25 27 29 30 # C NH1 CT2 HB
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63 10 25 27 29 31 # C NH1 CT2 HB
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64 9 25 27 29 32 # C NH1 CT2 CC
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65 25 26 25 27 28 # H NH1 C O
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66 21 26 25 27 29 # CT2 NH1 C O
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67 41 27 29 32 33 # NH1 CT2 CC OC
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68 41 27 29 32 34 # NH1 CT2 CC OC
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69 27 28 27 29 30 # H NH1 CT2 HB
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70 27 28 27 29 31 # H NH1 CT2 HB
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71 11 28 27 29 32 # CC CT2 NH1 H
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72 34 30 29 32 33 # HB CT2 CC OC
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73 34 30 29 32 34 # HB CT2 CC OC
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74 34 31 29 32 33 # HB CT2 CC OC
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75 34 31 29 32 34 # HB CT2 CC OC
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Improper Coeffs
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1 120 0 # C CT1 NH1 O
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2 120 0 # C CT2 NH1 O
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3 96 0 # CC CT2 OC OC
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4 20 0 # H CT1 C NH1
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5 20 0 # H CT2 C NH1
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Impropers
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1 2 8 5 10 9 # C CT2 NH1 O
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2 4 10 8 12 11 # H CT1 C NH1
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3 1 18 12 20 19 # C CT1 NH1 O
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4 5 20 18 22 21 # H CT2 C NH1
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5 2 25 22 27 26 # C CT2 NH1 O
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6 5 27 25 29 28 # H CT2 C NH1
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7 3 32 29 34 33 # CC CT2 OC OC
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CMAP
|
||||
|
||||
1 1 8 10 12 18 20
|
||||
2 5 18 20 22 25 27
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
|
||||
|
||||
units real
|
||||
neigh_modify delay 2 every 1
|
||||
#newton off
|
||||
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
|
||||
pair_style lj/charmm/coul/charmm 8 12
|
||||
#pair_style lj/charmmfsw/coul/charmmfsh 8 12
|
||||
pair_modify mix arithmetic
|
||||
|
||||
fix cmap all cmap charmm22.cmap
|
||||
fix_modify cmap energy yes
|
||||
|
||||
read_data gagg.data fix cmap crossterm CMAP
|
||||
|
||||
special_bonds charmm
|
||||
fix 1 all nve
|
||||
|
||||
#fix 1 all nvt temp 300 300 100.0
|
||||
#fix 2 all shake 1e-9 500 0 m 1.0
|
||||
|
||||
velocity all create 0.0 12345678 dist uniform
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
|
||||
timestep 2.0
|
||||
|
||||
run 100000
|
||||
|
|
@ -0,0 +1,200 @@
|
|||
LAMMPS (21 Sep 2016)
|
||||
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
|
||||
|
||||
units real
|
||||
neigh_modify delay 2 every 1
|
||||
#newton off
|
||||
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
|
||||
pair_style lj/charmm/coul/charmm 8 12
|
||||
#pair_style lj/charmmfsw/coul/charmmfsh 8 12
|
||||
pair_modify mix arithmetic
|
||||
|
||||
fix cmap all cmap charmm22.cmap
|
||||
fix_modify cmap energy yes
|
||||
|
||||
read_data gagg.data fix cmap crossterm CMAP
|
||||
orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
34 atoms
|
||||
scanning bonds ...
|
||||
4 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
12 = max dihedrals/atom
|
||||
scanning impropers ...
|
||||
1 = max impropers/atom
|
||||
reading bonds ...
|
||||
33 bonds
|
||||
reading angles ...
|
||||
57 angles
|
||||
reading dihedrals ...
|
||||
75 dihedrals
|
||||
reading impropers ...
|
||||
7 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
13 = max # of 1-4 neighbors
|
||||
16 = max # of special neighbors
|
||||
|
||||
special_bonds charmm
|
||||
fix 1 all nve
|
||||
|
||||
#fix 1 all nvt temp 300 300 100.0
|
||||
#fix 2 all shake 1e-9 500 0 m 1.0
|
||||
|
||||
velocity all create 0.0 12345678 dist uniform
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
|
||||
timestep 2.0
|
||||
|
||||
run 100000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 2 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7 -> bins = 12 12 12
|
||||
Memory usage per processor = 14.6355 Mbytes
|
||||
Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
|
||||
0 26.542777 -0.93822087 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023
|
||||
1000 28.673005 -0.47724367 0.80029132 3.151679 4.4684446 -2.3928648 0.18604953
|
||||
2000 27.67955 -1.170342 0.72018905 4.0400131 4.4713764 -2.5490207 0.21834436
|
||||
3000 29.256656 -0.35856055 0.73303546 3.7411606 4.4710568 -2.8939692 0.37728884
|
||||
4000 30.097549 -1.1353905 0.79007053 3.0688444 4.4091469 -2.3383587 0.20743631
|
||||
5000 28.357525 -1.0723742 0.9180297 3.6579424 4.8792664 -2.3185572 0.088366962
|
||||
6000 29.214175 -0.95299225 0.81926009 3.6805429 4.6742897 -2.9343577 0.26697813
|
||||
7000 27.018614 -0.52423475 0.72502764 3.8840137 4.7780956 -2.3916009 0.24952584
|
||||
8000 29.682167 -1.0939711 0.76111486 3.1090116 4.9359719 -2.5662984 0.1411154
|
||||
9000 27.909695 -0.80905986 0.78952533 4.203187 4.1301204 -2.000402 0.088859259
|
||||
10000 27.480298 -0.86273377 1.1293962 4.3857421 4.899282 -3.3895621 0.12126215
|
||||
11000 28.303203 -1.0221152 0.62762348 4.055414 4.5863024 -2.5842816 0.17996907
|
||||
12000 28.311127 -0.94227367 0.91859012 3.6673926 4.7018632 -3.902715 0.30065704
|
||||
13000 30.818607 -1.5220116 0.95710386 3.3364371 4.543427 -3.0423067 0.16712905
|
||||
14000 27.643736 -1.0144117 0.95806952 4.1046912 4.800236 -4.0534389 0.29293405
|
||||
15000 27.660491 -1.0390086 0.78061056 4.1139174 4.7197202 -2.3670379 0.22126985
|
||||
16000 27.845157 -0.63654502 0.78007478 3.9365994 4.949418 -3.1470214 0.22335355
|
||||
17000 28.44772 -1.0255112 0.70402007 4.0573343 4.2887527 -2.2099596 0.048050962
|
||||
18000 27.128323 -0.96218536 1.1327159 4.3222585 4.326607 -2.2881766 0.13491257
|
||||
19000 27.337633 -0.78999574 0.80152298 4.2239689 4.7073478 -2.2924164 0.12710292
|
||||
20000 27.780537 -0.46458072 0.79707671 3.7232618 4.943417 -2.5290628 0.26191223
|
||||
21000 26.435484 -0.7803224 1.0753217 4.4196051 5.9945933 -2.3340925 0.16448475
|
||||
22000 28.619429 -1.1623149 0.9401731 3.8508844 5.1636737 -2.5551846 0.25318434
|
||||
23000 28.399338 -0.79700962 0.85575503 4.488526 4.5975422 -2.5663549 0.13601693
|
||||
24000 29.645532 -1.158744 0.83180313 3.8193399 4.60319 -2.6847864 0.24260466
|
||||
25000 28.695339 -1.4802204 0.76583757 3.6786272 4.8959496 -2.3627896 0.080867326
|
||||
26000 28.149711 -1.029689 0.79383806 3.7885067 4.3345813 -2.1041553 0.14598209
|
||||
27000 29.580373 -1.0525813 1.0262723 3.7767318 4.6119758 -2.2802386 0.088556038
|
||||
28000 28.44308 -0.93411225 0.8794395 3.948079 4.780246 -2.1814583 0.14340149
|
||||
29000 29.335621 -1.6087988 0.71803091 3.7819186 4.6688385 -2.4282242 0.16061111
|
||||
30000 28.706138 -1.3938241 0.67713818 4.031275 4.4756505 -2.1807056 0.11461356
|
||||
31000 27.451944 0.010297225 0.65064883 3.6402029 4.3607811 -2.5511516 0.12637237
|
||||
32000 27.070878 -1.103158 1.1932199 5.1329709 4.5201653 -2.2224479 0.11215427
|
||||
33000 29.889976 -1.6228316 0.69407996 3.5361991 4.3502767 -1.9847454 0.09089949
|
||||
34000 28.223151 -0.927208 1.043253 3.4650939 5.1028142 -2.8127219 0.10648823
|
||||
35000 27.985986 -0.48153861 0.63878449 3.3724641 4.9551679 -2.6565919 0.12123115
|
||||
36000 28.580688 -1.4500694 1.055762 4.0490064 4.423782 -2.3103578 0.072747638
|
||||
37000 29.192947 -0.49678176 1.1146731 2.9233947 4.5738603 -2.4376144 0.22874047
|
||||
38000 26.954594 -0.53812359 0.79230685 4.3356989 5.0284656 -2.3791255 0.0486081
|
||||
39000 27.567555 -0.57870028 0.73614374 4.191991 4.9209556 -2.6122044 0.08635571
|
||||
40000 28.494172 -0.79057135 0.79072816 4.1893209 4.4826919 -2.4179635 0.14612898
|
||||
41000 28.44904 -1.1002948 0.93405654 4.3586358 4.4338415 -2.2950944 0.15705834
|
||||
42000 28.95725 -1.0297067 1.1632348 4.274711 4.9979487 -2.7611464 0.15944725
|
||||
43000 28.640394 -0.70938882 0.68100893 3.1844315 5.1817454 -2.2837487 0.14189233
|
||||
44000 27.997558 -1.0115099 0.59125208 4.0883422 4.6033907 -2.2775964 0.094273258
|
||||
45000 27.67163 -0.67992747 1.1225552 3.9020703 4.8171056 -2.1952679 0.041418433
|
||||
46000 28.822607 -0.6687953 0.74160059 3.3193715 4.5546965 -2.3024572 0.047569065
|
||||
47000 29.20147 -1.4456785 0.79223353 3.8288813 4.5811826 -2.5154936 0.061230141
|
||||
48000 27.843026 -1.0222301 0.87322137 4.3432743 4.4266307 -2.1414153 0.06802794
|
||||
49000 28.199573 -1.1887794 1.2781088 4.0779644 4.5881353 -2.319775 0.094803547
|
||||
50000 28.759212 -1.354416 0.68534569 3.8394841 4.2308134 -2.1281844 0.1395951
|
||||
51000 27.876455 -1.5705462 0.76557156 4.5335223 4.523708 -2.203702 0.14679803
|
||||
52000 27.930587 -1.2277489 0.96071516 3.960953 5.1152188 -2.4101451 0.060949521
|
||||
53000 27.031236 -1.4746477 1.2341141 5.0540975 4.3656865 -2.1288513 0.092725656
|
||||
54000 28.809394 -1.1162427 0.94350207 3.4013958 4.4755547 -2.3342811 0.18855912
|
||||
55000 28.948415 -1.1560418 0.6260139 3.5386373 4.5244978 -2.340212 0.17474657
|
||||
56000 28.048368 -0.95784532 0.76432571 4.1404665 4.4570033 -2.0899628 0.045693628
|
||||
57000 28.707642 -1.366574 0.9907873 3.729903 4.3131997 -2.2777698 0.065420213
|
||||
58000 26.361663 -1.0424403 1.0452563 5.0977108 4.7035231 -2.3101244 0.13671642
|
||||
59000 29.218218 -1.2210564 0.62435875 3.4236327 4.5481681 -2.1575943 0.037984042
|
||||
60000 27.655546 -1.1053224 0.86323501 3.7641375 4.8946898 -2.2422249 0.077725979
|
||||
61000 27.252108 -1.3744824 1.1150806 5.0444848 4.4878135 -2.2743829 0.058331257
|
||||
62000 27.163469 -1.1715781 0.72099321 4.5295501 4.9509918 -2.2993961 0.050401105
|
||||
63000 29.581575 -1.2238537 0.86303245 3.1194038 5.2218965 -2.5002427 0.055032632
|
||||
64000 27.897822 -1.1011516 0.74540883 4.2869228 4.3394269 -2.2552393 0.1403321
|
||||
65000 27.083245 -1.0633392 0.92771724 5.0805224 4.2747962 -2.2388039 0.064196692
|
||||
66000 29.072723 -1.5514209 0.89798805 4.2600224 4.4261812 -2.3524752 0.15067414
|
||||
67000 27.308181 -0.72224802 0.97109517 4.5074578 4.4559352 -2.1381121 0.089297603
|
||||
68000 27.505686 -0.43855431 0.80785812 4.1917251 5.0157721 -2.3382145 0.11105164
|
||||
69000 29.041681 -0.64735378 0.89874684 3.3891579 4.3753361 -2.2320941 0.14716747
|
||||
70000 29.735756 -1.7061457 0.9206878 3.5767878 4.3851664 -2.2516304 0.097196062
|
||||
71000 28.224352 -0.92217702 0.86093586 3.9507157 4.5596589 -2.2173397 0.089116669
|
||||
72000 29.282336 -1.056142 0.65185725 3.8735742 4.4839333 -2.4314756 0.071909704
|
||||
73000 26.257283 -0.64273826 0.98300685 5.063943 5.045958 -2.5544375 0.2180275
|
||||
74000 28.825119 -0.97736616 0.87201848 3.55875 4.3653309 -2.2303567 0.098963875
|
||||
75000 29.239507 -0.96508809 0.74517323 3.4306236 4.7651921 -2.6077732 0.17883654
|
||||
76000 27.349841 -0.50990238 1.1183613 4.4252451 4.4097775 -2.4125794 0.18483606
|
||||
77000 28.130197 -1.4081219 0.94921357 4.2572132 4.5162849 -2.4013797 0.073744606
|
||||
78000 28.235774 -0.9214321 0.6324981 3.8697686 4.8092154 -2.2272847 0.092108346
|
||||
79000 26.732846 -0.55949486 1.0989617 5.0088609 4.4930687 -2.277945 0.03855146
|
||||
80000 28.529208 -0.94244671 0.79407482 3.961106 4.3930011 -2.3127726 0.091124948
|
||||
81000 29.603852 -1.6116062 1.060847 3.7824932 4.151001 -1.9139868 0.19875986
|
||||
82000 28.232876 -1.1833011 1.0182713 3.4195758 5.1394333 -2.4632697 0.28501012
|
||||
83000 29.565482 -1.3479552 0.99056973 3.7851802 4.4781011 -2.7872481 0.2031991
|
||||
84000 28.780274 -1.3073882 1.0512637 4.004638 4.502282 -2.3789146 0.015656202
|
||||
85000 27.262312 -1.1305346 1.203524 4.7938623 4.1747105 -2.0952844 0.054240361
|
||||
86000 28.157348 -1.0662817 0.81163796 3.9912709 4.8320213 -2.255237 0.14698333
|
||||
87000 28.445543 -1.3365026 0.78156195 4.4767689 4.4457575 -2.5008786 0.13879386
|
||||
88000 27.656717 -1.1490599 0.87974869 4.4629952 4.7023033 -2.3258145 0.081904139
|
||||
89000 28.838821 -1.020709 0.85587929 3.7110705 4.4938307 -2.4914483 0.11447952
|
||||
90000 27.356497 -0.59107077 0.81879666 4.5209332 4.4703836 -2.3806717 0.071307775
|
||||
91000 27.780445 -0.80564513 0.94752313 3.8468943 4.2924253 -2.1011134 0.1118672
|
||||
92000 28.555276 -1.3514732 0.80826674 3.9590742 4.5775954 -2.4891232 0.054254978
|
||||
93000 28.747267 -1.2133243 0.75507246 4.1319789 4.9048611 -2.4913887 0.13045693
|
||||
94000 27.479343 -0.69973695 0.99696121 3.5966229 4.549025 -2.4155312 0.41745762
|
||||
95000 27.726945 -1.1905026 1.1120842 4.7433275 4.5386861 -2.7947142 0.33671682
|
||||
96000 28.021114 -1.0341645 0.6663033 4.2397505 4.6203984 -1.9904034 0.10972565
|
||||
97000 28.382022 -1.3916008 1.180588 4.0729621 4.6741792 -2.554927 0.13462346
|
||||
98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665
|
||||
99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003
|
||||
100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096
|
||||
Loop time of 2.96683 on 1 procs for 100000 steps with 34 atoms
|
||||
|
||||
Performance: 5824.390 ns/day, 0.004 hours/ns, 33705.963 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.98759 | 0.98759 | 0.98759 | 0.0 | 33.29
|
||||
Bond | 1.6463 | 1.6463 | 1.6463 | 0.0 | 55.49
|
||||
Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 0.26
|
||||
Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.41
|
||||
Output | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.03
|
||||
Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 8.66
|
||||
Other | | 0.05519 | | | 1.86
|
||||
|
||||
Nlocal: 34 ave 34 max 34 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 395 ave 395 max 395 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 395
|
||||
Ave neighs/atom = 11.6176
|
||||
Ave special neighs/atom = 9.52941
|
||||
Neighbor list builds = 237
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
|
|
@ -0,0 +1,200 @@
|
|||
LAMMPS (21 Sep 2016)
|
||||
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
|
||||
|
||||
units real
|
||||
neigh_modify delay 2 every 1
|
||||
#newton off
|
||||
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
|
||||
pair_style lj/charmm/coul/charmm 8 12
|
||||
#pair_style lj/charmmfsw/coul/charmmfsh 8 12
|
||||
pair_modify mix arithmetic
|
||||
|
||||
fix cmap all cmap charmm22.cmap
|
||||
fix_modify cmap energy yes
|
||||
|
||||
read_data gagg.data fix cmap crossterm CMAP
|
||||
orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
34 atoms
|
||||
scanning bonds ...
|
||||
4 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
12 = max dihedrals/atom
|
||||
scanning impropers ...
|
||||
1 = max impropers/atom
|
||||
reading bonds ...
|
||||
33 bonds
|
||||
reading angles ...
|
||||
57 angles
|
||||
reading dihedrals ...
|
||||
75 dihedrals
|
||||
reading impropers ...
|
||||
7 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
13 = max # of 1-4 neighbors
|
||||
16 = max # of special neighbors
|
||||
|
||||
special_bonds charmm
|
||||
fix 1 all nve
|
||||
|
||||
#fix 1 all nvt temp 300 300 100.0
|
||||
#fix 2 all shake 1e-9 500 0 m 1.0
|
||||
|
||||
velocity all create 0.0 12345678 dist uniform
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
|
||||
timestep 2.0
|
||||
|
||||
run 100000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 2 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7 -> bins = 12 12 12
|
||||
Memory usage per processor = 15.9307 Mbytes
|
||||
Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
|
||||
0 26.542777 -0.93822087 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023
|
||||
1000 28.673005 -0.47724367 0.80029132 3.151679 4.4684446 -2.3928648 0.18604953
|
||||
2000 27.67955 -1.170342 0.72018905 4.0400131 4.4713764 -2.5490207 0.21834436
|
||||
3000 29.256656 -0.35856055 0.73303546 3.7411606 4.4710568 -2.8939692 0.37728884
|
||||
4000 30.097549 -1.1353905 0.79007053 3.0688444 4.4091469 -2.3383587 0.20743631
|
||||
5000 28.357525 -1.0723742 0.9180297 3.6579424 4.8792663 -2.3185572 0.088366962
|
||||
6000 29.214175 -0.95299239 0.81926011 3.6805428 4.6742897 -2.9343578 0.26697816
|
||||
7000 27.018614 -0.52423469 0.72502751 3.8840141 4.7780958 -2.3916014 0.24952572
|
||||
8000 29.682494 -1.0940368 0.76113051 3.1089345 4.9357863 -2.5662256 0.14112613
|
||||
9000 27.853918 -0.7913741 0.79503268 4.2177256 4.146792 -2.00475 0.090585666
|
||||
10000 27.13754 -0.80551128 1.1325023 4.4718283 5.2460631 -3.4947725 0.11893125
|
||||
11000 28.277434 -1.4897448 0.90075953 4.1895717 4.3594269 -1.9553119 0.090222212
|
||||
12000 28.630973 -1.222206 0.67796385 3.3905661 4.9691334 -2.9052721 0.13897658
|
||||
13000 28.593007 -0.95684026 0.75585196 3.7242568 4.7417932 -2.3893117 0.2074121
|
||||
14000 26.147115 -0.6026921 0.93591488 5.1292829 4.9821952 -2.2571835 0.11872421
|
||||
15000 26.29432 -0.82424162 1.048979 4.5569495 5.1189308 -2.9750422 0.16195676
|
||||
16000 29.189992 -0.80998247 0.74093508 3.8299275 4.4536688 -2.5497538 0.19155639
|
||||
17000 25.878012 -0.3519646 1.0988924 4.7359591 5.3923098 -2.7211029 0.13405223
|
||||
18000 27.726135 -0.28229987 0.63072344 4.1777888 4.7237271 -2.2177157 0.15939372
|
||||
19000 27.153504 -0.66477422 0.77910129 4.2036117 5.113851 -2.3494315 0.094793307
|
||||
20000 28.044833 -1.2835827 0.88745367 3.9955526 4.5077788 -3.0116467 0.17197859
|
||||
21000 27.205696 -0.74090037 1.0023251 4.3421733 4.912671 -2.3473271 0.26089356
|
||||
22000 27.385785 -0.93740972 0.84554838 4.562743 4.883866 -2.2110955 0.11573301
|
||||
23000 27.05534 -0.95605442 0.96719024 3.9277618 5.0359014 -2.6135949 0.21368061
|
||||
24000 28.273378 -0.97543103 0.8983443 4.2067985 4.4782971 -2.4230505 0.30311692
|
||||
25000 27.477789 -0.20383849 0.8380706 3.8037992 4.8312504 -2.5831791 0.093843746
|
||||
26000 30.344199 -1.9773473 0.92882437 3.7821405 4.5176677 -2.3020968 0.2194307
|
||||
27000 27.32767 -0.9803839 0.92988865 3.7611603 5.0328211 -2.4647656 0.18213622
|
||||
28000 27.34208 -1.037938 0.74488346 4.1727342 4.7056812 -2.2718346 0.17741362
|
||||
29000 27.682777 -0.51006495 0.57074224 4.7332237 4.7080462 -2.0491512 0.2130517
|
||||
30000 24.925731 0.13670248 0.84976065 4.4143762 6.0677158 -3.5479173 0.28059419
|
||||
31000 28.623419 -0.90725708 1.0710501 3.6930688 4.6639301 -2.2225373 0.20988139
|
||||
32000 27.732286 -1.1948367 0.89230134 4.4398373 4.8923907 -3.5849327 0.49167488
|
||||
33000 28.800772 -1.5319589 0.93455495 4.1634728 4.6107706 -2.3503486 0.22636535
|
||||
34000 27.374398 -1.0957453 0.89450276 3.9829508 4.991786 -2.3548834 0.15869465
|
||||
35000 28.38753 -0.89261166 0.90000776 3.536864 4.4293294 -2.4218118 0.10640557
|
||||
36000 27.713974 0.088038031 0.85190574 3.8969601 4.6256355 -2.7935475 0.34671662
|
||||
37000 29.13007 -1.378597 0.74412556 3.131538 4.6458653 -2.9373734 0.38035616
|
||||
38000 28.556573 -1.4055344 1.139984 4.0035753 4.2938358 -2.489329 0.25338326
|
||||
39000 26.447036 -1.1829705 0.87032438 5.0804461 4.5772023 -2.7346466 0.32165802
|
||||
40000 27.991454 -0.64295679 0.61020872 4.165871 4.4623087 -2.2244194 0.13826991
|
||||
41000 29.483296 -1.2400745 0.66926627 3.3473666 4.5766617 -2.3051145 0.12171554
|
||||
42000 26.948627 -1.2162288 1.1440628 4.3993073 5.1176533 -2.4734485 0.15497709
|
||||
43000 28.04459 -0.26543193 0.83647367 3.5160747 4.6964397 -2.2805068 0.12618821
|
||||
44000 28.213608 -1.216128 0.9132792 4.0206483 4.9483599 -2.3387049 0.10132022
|
||||
45000 28.283506 -1.0390766 0.86113772 4.504509 4.7209088 -2.3043085 0.14588362
|
||||
46000 27.433853 -0.57912107 0.78448334 4.5998579 5.1181394 -2.6165094 0.18722528
|
||||
47000 27.552939 -1.1128925 0.80087638 4.3448001 4.8062869 -2.4296883 0.2702479
|
||||
48000 28.874034 -1.3242519 0.71770727 3.5648565 4.4671824 -2.2608958 0.16115978
|
||||
49000 29.216186 -1.2210307 0.76937497 3.9260628 4.7550577 -2.7316081 0.085505664
|
||||
50000 28.065856 -1.1545547 0.86953819 4.4137666 4.732157 -2.4450867 0.23320539
|
||||
51000 26.308975 -0.99728352 0.90408444 4.2400186 5.6340425 -2.2090554 0.079882158
|
||||
52000 28.517571 -1.5027398 0.83520278 3.8176552 4.3001251 -2.0731682 0.1665375
|
||||
53000 28.77579 -1.3564268 0.97253881 3.6866407 4.8532347 -2.5330776 0.17668411
|
||||
54000 29.135315 -1.0994106 0.67605671 3.6819254 4.3134408 -1.9796929 0.076951331
|
||||
55000 26.168938 -0.76247492 0.88784685 4.6533473 6.0484793 -2.1334561 0.036876985
|
||||
56000 27.471775 -0.68648837 1.0576168 4.0354311 4.4767052 -2.2368959 0.24950568
|
||||
57000 29.787083 -1.4914384 1.0702944 3.5388133 4.5173097 -2.6694464 0.27937092
|
||||
58000 28.705448 -1.3016617 0.63337853 3.9552713 4.4119825 -1.8774657 0.17540021
|
||||
59000 29.130155 -0.91647363 0.84384883 3.1076903 4.5346348 -2.3457338 0.16674486
|
||||
60000 26.874199 -0.81598034 1.3432151 5.1322624 4.9545484 -2.9566615 0.25950486
|
||||
61000 27.401306 -0.82895856 1.1636949 4.020154 4.5745928 -2.601466 0.18061051
|
||||
62000 28.930313 -1.5231967 0.85173243 4.3517328 4.4878662 -2.5859205 0.1755493
|
||||
63000 26.56874 0.026147233 0.60836216 4.4231618 4.4390677 -2.1721849 0.08594237
|
||||
64000 26.729023 -0.76953985 0.76734633 4.5104288 5.0886456 -2.2118551 0.11339216
|
||||
65000 28.900471 -1.3901477 0.86194657 4.2774976 4.498325 -2.3672362 0.20668335
|
||||
66000 26.884253 -0.21198879 0.98509625 4.0843117 4.4344172 -2.3289416 0.23631017
|
||||
67000 27.210888 -0.84075559 1.0396559 4.7253607 4.4314589 -2.2985702 0.19326507
|
||||
68000 28.042102 -1.1898715 1.053534 3.8748712 4.4358449 -2.3998723 0.2431659
|
||||
69000 28.939141 -1.6968936 0.98155912 4.0460838 5.0075204 -2.5547087 0.28645131
|
||||
70000 27.15577 -0.85202797 1.1469079 4.7645212 4.6133209 -2.3410451 0.086576572
|
||||
71000 25.507417 -0.27780727 0.95157881 4.8759406 4.853401 -2.9598705 0.41011008
|
||||
72000 29.804703 -1.4847015 0.96345767 3.6797304 4.3678377 -2.4594626 0.14480206
|
||||
73000 28.602798 -1.4906143 0.72497266 4.2442974 4.5360598 -2.3621638 0.14385651
|
||||
74000 28.4928 -0.91319873 1.0377472 3.8033127 4.3991601 -2.4051911 0.095567428
|
||||
75000 26.38168 -0.70733237 1.1557817 5.697939 4.5935618 -2.4285007 0.058980519
|
||||
76000 27.16626 -0.83631031 0.84844246 4.7460887 4.5801472 -2.1260014 0.12845946
|
||||
77000 29.040661 -1.3089499 0.80285084 4.664804 4.5215895 -2.6861939 0.13215598
|
||||
78000 27.477871 -1.0600977 0.88595045 4.6264017 5.4095605 -2.474411 0.10987174
|
||||
79000 26.151797 -0.55779685 0.91382436 4.99964 4.9184022 -2.2547241 0.22854038
|
||||
80000 28.14523 -0.54460026 0.8982411 3.5374555 4.3785673 -2.3196807 0.088567964
|
||||
81000 29.029941 -1.6467789 0.79042284 3.7269899 4.7407998 -2.3795824 0.1408727
|
||||
82000 27.920287 -0.72798032 1.0076975 3.4449461 4.5621371 -2.8239074 0.25103454
|
||||
83000 29.131054 -1.114367 0.76887285 3.459639 4.5163922 -2.607825 0.19991648
|
||||
84000 28.249768 -0.69944068 1.0510846 4.0436296 4.6430538 -2.4213355 0.077299966
|
||||
85000 28.06888 -0.62132922 0.91829312 4.1294147 4.3099557 -2.354063 0.15866186
|
||||
86000 28.664264 -1.1022906 0.87831695 4.5773522 4.6045802 -2.9206875 0.33950063
|
||||
87000 27.960967 -1.2852756 0.77694253 3.9011301 4.9114139 -3.2374868 0.3068138
|
||||
88000 27.190678 -1.2803268 1.1545301 4.5769709 5.2404761 -2.3825838 0.10356039
|
||||
89000 26.792931 -0.44516641 1.0236244 4.2007253 4.7098685 -2.3608551 0.034447062
|
||||
90000 27.173991 -0.87185611 1.065719 4.1953618 4.6856408 -2.6539232 0.16957757
|
||||
91000 28.626528 -1.239257 0.89524651 4.7048012 4.6344201 -2.7367901 0.43534143
|
||||
92000 27.661812 -1.109044 0.92817391 5.0294489 4.3890711 -2.4108669 0.12570139
|
||||
93000 28.156793 -1.0820907 0.92812693 4.938385 4.4901426 -2.4023366 0.30135781
|
||||
94000 28.842149 -1.3524969 1.1451109 4.3125908 4.6959035 -2.6747199 0.2254607
|
||||
95000 27.862247 -1.2119045 1.0218976 4.2614082 4.4931316 -2.6902934 0.16345201
|
||||
96000 27.084973 -0.93738328 1.3984324 4.5647189 4.4232205 -2.2834097 0.11217888
|
||||
97000 27.587078 -0.89397255 0.78218462 3.8944421 4.3981479 -2.4205318 0.16570942
|
||||
98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612
|
||||
99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814
|
||||
100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044
|
||||
Loop time of 2.60487 on 4 procs for 100000 steps with 34 atoms
|
||||
|
||||
Performance: 6633.735 ns/day, 0.004 hours/ns, 38389.667 timesteps/s
|
||||
99.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.066848 | 0.26055 | 0.6843 | 48.6 | 10.00
|
||||
Bond | 0.067332 | 0.45486 | 0.93545 | 55.1 | 17.46
|
||||
Neigh | 0.0078266 | 0.007863 | 0.0078835 | 0.0 | 0.30
|
||||
Comm | 0.41829 | 1.3207 | 1.8951 | 50.8 | 50.70
|
||||
Output | 0.0033038 | 0.0036355 | 0.0040481 | 0.4 | 0.14
|
||||
Modify | 0.040861 | 0.15162 | 0.27091 | 27.3 | 5.82
|
||||
Other | | 0.4057 | | | 15.57
|
||||
|
||||
Nlocal: 8.5 ave 15 max 2 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 25.5 ave 32 max 19 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 98.75 ave 257 max 18 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 395
|
||||
Ave neighs/atom = 11.6176
|
||||
Ave special neighs/atom = 9.52941
|
||||
Neighbor list builds = 294
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
Loading…
Reference in New Issue