On 11/11/13 11:24 AM, Carlos Javier Almeciga Diaz wrote:
I doing a simulation of a ligand-protein interaction with gromacs 4.5.5.
Everything looks fine after I equilibrate the protein-ligand complex. I'm
running these commands:
grompp -f nvt.mdp -c em.gro -p topol.top -n index.ndx -o nvt.tpr
mdrun -deffnm nvt
Nevertheless, I got this error:
"Reading file nvt.tpr, VERSION 4.5.5 (double precision)
What should I do?
Instantaneous failure typically indicates that the forces are nonsensically high
and the constraint algorithm immediately fails. Likely the previous energy
minimization did not adequately complete.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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