dyn.inp
Code:
* PME/LRC dynamics with 64 heptane; C27r
*

read rtf  card name ../toppar/charmm/c27-hydro.rtf
read para card name ../toppar/charmm/par_c27r_lipid_prot_cmap.prm
read psf  card name ../c27rheptan.psf
read coor card name ../heptan1ns.crd

! CRYSTAL SIZE FROM CA. 1 NS FRAME 
crystal define cubic 25.824 25.824 25.824  90. 90. 90.
crystal build cutoff 12. noper 0
image byres

shake bonh param

open unit 31 write file name dyn.trj
open unit 40 read card name dyn.rea
open unit 41 write card name dyn.res
! NPT ENSEMBLE
dyna cpt leap restart echeck 250. nstep 500000 nprint 500 iprfrq 5000 -
  pcons pmass 500.0 pgamma 0.0 pref 1.0 -
  hoover reft 312 first 312 finalt 312 -
  atom lrc cdie cutnb 17.0  ctofnb 12.0 ctonnb 8. -
  wmin 1.5  eps 1.0 inbfrq -1 cutim 17.0 imgfrq -1 -
  ewald pme order 6 spline kappa 0.32 fftx 30 ffty 30 fftz 30 -
  ihtfrq 0 ieqfrq 0 ntrfrq 500 ichecw 0 iasors 1 -
  nsavc 500 iuncrd 31 iunrea 40 iunwri 41

stop