<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi everyone,<br>
I need help because when i run in gromacs, in a few seconds, appears
"segmentation fault" i think that posibly is die to .mdp file. So
is copied below. thanks in advance.<br>
<br>
title =<br>
cpp
= /usr/bin/cpp<br>
include =<br>
define = -DFLEXIBLE<br>
integrator = md<br>
init = 0<br>
dt
= 0.001<br>
nsteps = 500000<br>
init_step = 0<br>
comm-mode = Linear<br>
nstcomm = 1<br>
comm-grps =<br>
bd-fric = 0<br>
ld-seed = 1993<br>
emtol = 10<br>
emstep = 0.01<br>
niter = 20<br>
fcstep = 0<br>
nstcgsteep = 1000<br>
nbfgscorr = 10<br>
nstxout = 100<br>
nstvout = 100<br>
nstfout = 0<br>
nstcheckpoint = 1000<br>
nstlog = 100<br>
nstenergy = 100<br>
nstxtcout = 0<br>
xtc-precision = 1000<br>
xtc-grps =<br>
energygrps =<br>
nstlist = 10<br>
ns_type = simple<br>
pbc
= xyz<br>
rlist = 1<br>
domain-decomposition = no<br>
coulombtype = shift<br>
rcoulomb-switch = 0.9<br>
rcoulomb = 1.0<br>
epsilon_r = 1<br>
epsilon_rf = 1<br>
vdw-type = Cut-off<br>
rvdw-switch = 0<br>
rvdw
= 1.0<br>
DispCorr = No<br>
table-extension = 1<br>
energygrp_table =<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 = no<br>
tc-grps =<br>
tau-t =<br>
ref-t =<br>
Pcoupl = no<br>
Pcoupltype = Isotropic<br>
tau-p = 1<br>
compressibility =<br>
ref-p =<br>
andersen_seed = 815131<br>
QMMM
= no<br>
QMMM-grps =<br>
QMmethod =<br>
QMMMscheme = normal<br>
QMbasis =<br>
QMcharge =<br>
QMmult =<br>
SH
=<br>
tions =<br>
CASorbitals =<br>
CASelectrons =<br>
SAon =<br>
SAoff =<br>
SAsteps =<br>
MMChargeScaleFactor = 1<br>
bOPT =<br>
bTS
=<br>
annealing =<br>
annealing_npoints =<br>
annealing_time =<br>
annealing_temp =<br>
gen_vel = no<br>
gen-temp = 300<br>
gen-seed = 173529<br>
constraints = none<br>
constraint-algorithm = Lincs<br>
unconstrained-start = no<br>
Shake-SOR = no<br>
shake-tol = 0.0001<br>
lincs-order = 4<br>
lincs-iter = 1<br>
lincs-warnangle = 30<br>
morse = no<br>
energygrp_excl =<br>
disre = simple<br>
disre-weighting = Conservative<br>
disre-mixed = no<br>
disre_fc = 1200<br>
disre-tau = 0<br>
nstdisreout = 100<br>
orire = no<br>
orire-fc = 0<br>
orire-tau = 0<br>
orire-fitgrp =<br>
nstorireout = 100<br>
dihre = simple<br>
dihre-fc = 100<br>
dihre-tau = 0.0<br>
nstdihreout = 50<br>
free-energy = yes<br>
init-lambda = 0<br>
delta-lambda = 0<br>
sc-alpha = 0.5<br>
sc-power = 1.0<br>
sc-sigma = 0.3<br>
acc-grps =<br>
accelerate =<br>
freezegrps =<br>
freezedim =<br>
cos-acceleration = 0<br>
deform =<br>
E-x
=<br>
E-xt =<br>
E-y
=<br>
E-yt =<br>
E-z
=<br>
E-zt
=<br>
user1-grps =<br>
user2-grps =<br>
userint1 = 0<br>
userint2 = 0<br>
userint3 = 0<br>
userint4 = 0<br>
userreal1 = 0<br>
<br>
<br>Deisy Y. Rodriguez S.<br>Practicante de Computos Avanzados<br>Grupo de Investigacion en Fisicoquimica Teorica y Experimental GIFTEX<br>Tel. 6344000 ext. 2792<br>Universidad Industrial de Santander<br></td></tr></table><br>