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lammps/tools/msi2lmp/test/nylon-class1.mdf

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-31 03:46:30 +08:00
!BIOSYM molecular_data 4
!DATE: Mon Jul 14 17:01:24 1997 INSIGHT generated molecular data file
#topology
@column 1 element
@column 2 atom_type cvff
@column 3 charge_group cvff
@column 4 isotope
@column 5 formal_charge
@column 6 charge cvff
@column 7 switching_atom cvff
@column 8 oop_flag cvff
@column 9 chirality_flag
@column 10 occupancy
@column 11 xray_temp_factor
@column 12 connections
@molecule NYLON2
MOL_1:C C c2 MOL 0 0 0.2200 0 0 8 1.0000 0.0000 C1 HC1 HC2 N5
MOL_1:C1 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C C2 H11 H12
MOL_1:C2 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C1 C3 H21 H22
MOL_1:C3 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C2 C4 H31 H32
MOL_1:C4 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C3 C5 H41 H42
MOL_1:C5 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C4 N H51 H52
MOL_1:N N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C5 C6 HN
MOL_1:C6 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N O/2.0 C7
MOL_1:O O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C6/2.0
MOL_1:C7 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C6 C8 H71 H72
MOL_1:C8 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C7 C9 H81 H82
MOL_1:C9 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C8 C10 H91 H92
MOL_1:C10 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C9 C11 H101 H102
MOL_1:C11 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C10 O1/2.0 N1/1.5
MOL_1:O1 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C11/2.0
MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
MOL_1:H51 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
MOL_1:H52 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
MOL_1:HN H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N
MOL_1:H71 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
MOL_1:H72 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
MOL_1:H81 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
MOL_1:H82 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
MOL_1:H91 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
MOL_1:H92 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
MOL_1:H101 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
MOL_1:H102 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
MOL_1:N1 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C11/1.5 C12 H1
MOL_1:C12 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N1 C13 H121 H122
MOL_1:C13 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C12 C14 H131 H132
MOL_1:C14 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C13 C15 H141 H142
MOL_1:C15 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C14 C16 H151 H152
MOL_1:C16 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C15 C17 H161 H162
MOL_1:C17 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C16 N2 H171 H172
MOL_1:N2 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C17 C18 H2
MOL_1:C18 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N2 O2/2.0 C19
MOL_1:O2 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C18/2.0
MOL_1:C19 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C18 C20 H191 H192
MOL_1:C20 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C19 C21 H201 H202
MOL_1:C21 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C20 C22 H211 H212
MOL_1:C22 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C21 C23 H221 H222
MOL_1:H221 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
MOL_1:H222 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
MOL_1:C23 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C22 O3/2.0 N3/1.5
MOL_1:O3 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C23/2.0
MOL_1:H1 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N1
MOL_1:H121 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
MOL_1:H122 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
MOL_1:H131 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
MOL_1:H132 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
MOL_1:H141 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
MOL_1:H142 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
MOL_1:H151 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
MOL_1:H152 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
MOL_1:H161 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
MOL_1:H162 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
MOL_1:H171 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
MOL_1:H172 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
MOL_1:H2 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N2
MOL_1:H191 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
MOL_1:H192 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
MOL_1:H201 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
MOL_1:H202 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
MOL_1:H211 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
MOL_1:H212 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
MOL_1:N3 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C23/1.5 C24 H3
MOL_1:C24 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N3 C25 H241 H242
MOL_1:C25 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C24 C26 H251 H252
MOL_1:C26 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C25 C27 H261 H262
MOL_1:C27 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C26 C28 H271 H272
MOL_1:C28 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C27 C29 H281 H282
MOL_1:C29 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C28 N4 H291 H292
MOL_1:N4 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C29 C30 H4
MOL_1:C30 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N4 O4/2.0 C31
MOL_1:O4 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C30/2.0
MOL_1:C31 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C30 C32 H311 H312
MOL_1:C32 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C31 C33 H321 H322
MOL_1:C33 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C32 C34 H331 H332
MOL_1:C34 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C33 C35 H341 H342
MOL_1:C35 C c' MOL 0 0 0.4500 0 1 8 1.0000 0.0000 C34 O5 O6/2.0
MOL_1:O5 O o- MOL 0 1- -0.5000 0 0 8 1.0000 0.0000 C35
MOL_1:H3 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N3
MOL_1:H241 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
MOL_1:H242 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
MOL_1:H251 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
MOL_1:H252 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
MOL_1:H261 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
MOL_1:H262 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
MOL_1:H271 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
MOL_1:H272 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
MOL_1:H281 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
MOL_1:H282 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
MOL_1:H291 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
MOL_1:H292 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
MOL_1:H4 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N4
MOL_1:H311 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
MOL_1:H312 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
MOL_1:H321 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
MOL_1:H322 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
MOL_1:H331 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
MOL_1:H332 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
MOL_1:H341 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
MOL_1:H342 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
MOL_1:O6 O o- MOL 0 0 -0.5000 0 0 8 1.0000 0.0000 C35/2.0
MOL_1:N5 N n4 MOL 0 1+ -0.5000 0 0 8 1.0000 0.0000 C HN51 HN52 H53
MOL_1:HN51 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
MOL_1:HN52 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
MOL_1:H53 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
#end