* PME/LRC dynamics startup 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 OF EQUIL
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 41 write card name dyn.res
! REDUCE OUTPUT
prnlev 3 node 0
! NPT ENSEMBLE; START
dyna cpt leap start echeck 500. nstep 500000 nprint 500 iprfrq 5000 -
pcons pmass 500.0 pgamma 20.0 pref 1.0 -
hoover reft 312 first 312 finalt 312 tmass 5000. -
atom lrc cdie cutnb 17.0 ctofnb 12.0 ctonnb 8. -
wmin 1.0 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 1000 iuncrd 31 iunwri 41
stop
