[gmx-users] Position restrained dynamics crash

[sukesh chandra gain]

Dear All,
I am trying to do position restrained dynamics of a protein with 
co-factor in Gromacs Version 4. But after running for a while (1390 
steps), the run is simply stopping.  I am not getting any message  on 
log file or terminal. Please help to identify the problem.
This is my pr.mdp file parameters:
;       User spoel (236)
;       Wed Nov  3 17:12:44 1993
;       Input file
;
title               =  Yo
cpp                 =  /usr/bin/cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  15000    ; total 30 ps.
nstcomm             =  1
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
coulombtype         =  PME
rcoulomb            =  1.0
vdwtype             = cut-off
rvdw                =  1.4
fourierspacing          =  0.12
fourier_nx         =  0
fourier_ny         =  0
fourier_nz         =  0
pme_order          =  6
ewald_rtol         =  1e-5
optimize_fft            = yes
; temperature coupling is on in two groups
Tcoupl              =  V-rescale
tc-grps             =  Protein  Non-Protein
tau_t               =  0.1      0.1
ref_t               =  300      300
; Pressure coupling is on
Pcoupl              =  Parrinello-Rahman
Pcoupltype          =  isotropic
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529

Thank You,
Regards,
Sukesh.

-- 
Sukesh Chandra Gain
TCS Innovation Labs
Tata Consultancy Services Ltd.
'Deccan Park', Madhapur
Hyderabad 500081
Phone:  +91 40 6667 3572