[gmx-users] lincs contraint failure

[Nuri A Temiz]

Dear all

i am trying to simulate a zinc-finger peptide using explicit solvent and g43a1 
forcefield and backbone constraints . I have  managed to simulate using 
coulomb cut off for electrostatics. But i would also like to simulate using 
PME. when i run the simulation at step 0 it gives constraint failure and 
stops. i am at a loss.

I am attaching the mdp file and the log file
I would very much appreciate any help

have a nice weekend all
alpay
-- 
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N. Alpay Temiz					  |
Department of Computational Biology &		  |
Department of Molecular Genetics and Biochemistry |
School of Medicine, University of Pittsburgh	  |
e-mail:temiz at pitt.edu				  |
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;
;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title               =  Yo
cpp                 =  /lib/cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.001	; ps !
nsteps              =  5000000	; total 10 ps.
nstcomm             =  1
nstxout             =  500
nstvout             =  1000
nstfout             =  0
nstlog              =  100
nstenergy           =  100
nstlist             =  10
ns_type             =  grid
coulombtype	    =  pme
pme_order	    =  6
fourierspacing	    =  0.15
optimize_fft	    =  yes
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  Protein	SOL	CL-
tau_t               =  0.1	0.1	0.1
ref_t               =  300	300	300
; Energy monitoring
energygrps	    =  Protein	SOL	CL-
; Pressure coupling is on
Pcoupl              =  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