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