Create in.temper_npt

example for temper/npt
2017-08-28 14:55:43 -04:00 · 2017-08-28 14:55:43 -04:00 · 2add18e013
parent d0efd3a422
commit 2add18e013
1 changed files with 29 additions and 0 deletions
--- a/examples/USER/temper_npt/in.temper_npt
+++ b/examples/USER/temper_npt/in.temper_npt
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+# Solvated 5-mer peptide
+# Demonstrating temper/npt
+units           real
+atom_style      full
+
+pair_style      lj/charmm/coul/long 8.0 10.0 10.0
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmm
+improper_style  harmonic
+kspace_style    pppm 0.0001
+
+read_data       data.peptide
+
+neighbor        2.0 bin
+neigh_modify    delay 5
+
+timestep        2.0
+
+thermo_style    custom step temp epair emol etotal press density
+thermo          50
+
+variable        temper_T world 275 280 285 290 295 300 305 310
+variable        rep world 0 1 2 3 4 5 6 7
+fix             myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
+run             500
+temper/npt      2000 100 ${temper_T} myfix 0 58728 1
+fix             2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+group           peptide type <= 12