[gmx-users] Simulating crystalls

[karamyog singh]

> You're on your own here unless you can provide more information.
>
> here is my .mdp file too.
-
karamyog.

------------------------------------------------------------------------------------------------------------
title                    = Yo
cpp                      = /usr/bin/cpp
include                  =
define                   =
integrator               = md
tinit                    = 0
dt                       = 0.01
nsteps                   = 2000000
init_step                = 0
comm-mode                = Linear
nstcomm                  = 1
bd-temp                  = 273
bd-fric                  = 0
ld-seed                  = 1993
emtol                    = 100
emstep                   = 0.01
niter                    = 20
fcstep                   = 0
nstcgsteep               = 1000
nbfgscorr                = 10
nstxout                  = 0
nstvout                  = 0
nstfout                  = 0
nstcheckpoint            = 1000
nstlog                   = 50
nstenergy                = 50
nstxtcout                = 50
xtc-precision            = 1000
nstlist                  = 5
ns_type                  = grid
pbc                      = xyz
rlist                    = 1.00
domain-decomposition     = no
coulombtype              = Shift
rcoulomb-switch          = 0
rcoulomb                 = 1.00
epsilon-r                = 1
vdw-type                 = Shift
rvdw-switch              = 0
rvdw                     = 1.00
DispCorr                 = EnerPres
table-extension          = 1
fourierspacing           = 0.12
fourier_nx               = 0
fourier_ny               = 0
fourier_nz               = 0
pme_order                = 4
ewald_rtol               = 1e-05
ewald_geometry           = 3d
epsilon_surface          = 0
optimize_fft             = no
gb_algorithm             = Still
nstgbradii               = 1
rgbradii                 = 2
gb_saltconc              = 0
implicit_solvent         = No
Tcoupl                   = berendsen
tc-grps                  = System
tau_t                    = 0.05
ref_t                    = 273
Pcoupl                   = no ;berendsen
annealing                = no
gen_vel                  = yes
gen_temp                 = 273
gen_seed                 = 1993
constraints              = none ;all-bonds
lincs-warnangle          = 30
morse                    = no
disre                    = No
disre-weighting          = Conservative
disre-mixed              = no
disre-fc                 = 1000
disre-tau                = 0
nstdisreout              = 100
orire                    = no
orire-fc                 = 0
orire-tau                = 0
nstorireout              = 100
dihre                    = No
dihre-fc                 = 1000
dihre-tau                = 0
nstdihreout              = 100
free-energy              = no
init-lambda              = 0
delta-lambda             = 0
sc-alpha                 = 0
sc-sigma                 = 0.3
cos-acceleration         = 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060526/b58b0cd5/attachment.html>