[gmx-users] Sanjay (REG: GROMMP ERROR IN MEMBRANE SIMULATION)
jalemkul at vt.edu
Wed May 13 23:10:49 CEST 2015
On 5/13/15 12:25 PM, sanjay choubey wrote:
> Hi, I am running membrane simulation. While running grompp command i am getting the error:
> Fatal error:Atomtype LC3 not found
> Here are my #include files in topol.top
> ; Include Position restraint file#ifdef POSRES#include "posre.itp"#endif;Include DPPC chain topology#include "dppc.itp"#include "gromos53a6_lipid.ff/forcefield.itp";Include water topology#include "gromos53a6.ff/spc.itp"#ifdef POSRES_WATER; Position restraint for each water oxygen[ position_restraints ]; i funct fcx fcy fcz 1 1 1000 1000 1000#endif; Include topology for ions#include "gromos53a6.ff/ions.itp" KIndly anyone suggest how to overcome this error. With regards.
Please use sensible line endings in your emails; this is very difficult to read.
From what I see, the order of the #include statements is simply nonsense here.
You can't define position restraints before molecules and you certainly can't
include a force field after molecules are defined.
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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