[gmx-users] peptide lipid simulation

Justin Lemkul jalemkul at vt.edu
Thu Sep 24 13:42:27 CEST 2015

On 9/24/15 3:52 AM, badamkhatan togoldor wrote:
> Hi,i’m following KALP-15 in DPPC tut in my own peptide (novel) and lipid (pope). I created charm27_lipid.ff for my lipid. In this case i should create for such ff to my lipid or it’s necessary to create? Then its gave me fatal error on grumpTopology include file "gb.itp" not foundWhere i have to put this file? Any help and suggestion highly appreciate! Badamkhatan Tuguldur

The gb.itp file is part of the standard set of CHARMM27 force field files.  The 
fact that grompp is throwing an error related to it suggests that you're 
modifying the force field incorrectly, perhaps irreparably. You should not have 
to do anything like the tutorial to do a peptide-lipid simulation with CHARMM; 
the force field includes everything you need.  It would be better to use 
CHARMM36, anyway, which has much better lipid parameters than CHARMM27.




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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