<span class="gmail_quote"></span><br>
<div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">You're on your own here unless you can provide more information.<br><br></blockquote></div>
here is my .mdp file too.<br>
-<br>
karamyog.<br>
<br>
------------------------------------------------------------------------------------------------------------<br>
title = Yo<br>
cpp
= /usr/bin/cpp<br>
include = <br>
define = <br>
integrator = md<br>
tinit = 0<br>
dt
= 0.01<br>
nsteps = 2000000<br>
init_step = 0<br>
comm-mode = Linear<br>
nstcomm = 1<br>
bd-temp = 273<br>
bd-fric = 0<br>
ld-seed = 1993<br>
emtol = 100<br>
emstep = 0.01<br>
niter = 20<br>
fcstep = 0<br>
nstcgsteep = 1000<br>
nbfgscorr = 10<br>
nstxout = 0<br>
nstvout = 0<br>
nstfout = 0<br>
nstcheckpoint = 1000<br>
nstlog = 50<br>
nstenergy = 50<br>
nstxtcout = 50<br>
xtc-precision = 1000<br>
nstlist = 5<br>
ns_type = grid<br>
pbc
= xyz<br>
rlist = 1.00<br>
domain-decomposition = no<br>
coulombtype = Shift<br>
rcoulomb-switch = 0<br>
rcoulomb = 1.00<br>
epsilon-r = 1<br>
vdw-type = Shift<br>
rvdw-switch = 0<br>
rvdw
= 1.00<br>
DispCorr = EnerPres<br>
table-extension = 1<br>
fourierspacing = 0.12<br>
fourier_nx = 0<br>
fourier_ny = 0<br>
fourier_nz = 0<br>
pme_order = 4<br>
ewald_rtol = 1e-05<br>
ewald_geometry = 3d<br>
epsilon_surface = 0<br>
optimize_fft = no<br>
gb_algorithm = Still<br>
nstgbradii = 1<br>
rgbradii = 2<br>
gb_saltconc = 0<br>
implicit_solvent = No<br>
Tcoupl = berendsen<br>
tc-grps = System<br>
tau_t = 0.05<br>
ref_t = 273<br>
Pcoupl
= no ;berendsen<br>
annealing = no<br>
gen_vel = yes<br>
gen_temp = 273<br>
gen_seed = 1993<br>
constraints = none ;all-bonds<br>
lincs-warnangle = 30<br>
morse = no<br>
disre = No<br>
disre-weighting = Conservative<br>
disre-mixed = no<br>
disre-fc = 1000<br>
disre-tau = 0<br>
nstdisreout = 100<br>
orire = no<br>
orire-fc = 0<br>
orire-tau = 0<br>
nstorireout = 100<br>
dihre = No<br>
dihre-fc = 1000<br>
dihre-tau = 0<br>
nstdihreout = 100<br>
free-energy = no<br>
init-lambda = 0<br>
delta-lambda = 0<br>
sc-alpha = 0<br>
sc-sigma = 0.3<br>
cos-acceleration = 0<br>
<br>