[gmx-users] Need to Sort Out

Justin Lemkul jalemkul at vt.edu
Sun Dec 14 02:11:39 CET 2014

On 12/13/14 1:46 PM, Devender Arora wrote:
> I am facing a problem in Gromacs while running grommp please do give the right direction I am new to Molecular dynamics.
> Fatal error:
> Syntax error - File topol_Protein_chain_A.itp, line 6966
> Last line read:
> '[ molecules ]'
> Invalid order for directive molecules
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> :

Somehow, you've broken the topology format, but you haven't told us nearly 
enough about what you're doing.  What kind of system are you simulating?  How 
(and why) did you modify the topology?



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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