[gmx-users] Atomtype CG311 not found
jalemkul at vt.edu
Mon Jan 23 17:56:51 CET 2017
On 1/23/17 11:47 AM, Poncho Arvayo Zatarain wrote:
> Hello everyone: i´m trying to minimize a dppc-dppe-heta membrane, using charmm36. But when i use the grompp i have the following error:
> line: 1353 Fatal error: Atomtype CG311 not found.
> My topology includes:
> include "toppar/charmm36.itp"
> include "toppar/DPPE.itp"
> include "toppar/DPPC.itp"
> include "toppar/HETA.itp
> include "toppar/TIP3.itp
> DPPC 26
> DPPE 230
> HETA 72
> TIP3 72
> Is there any relationship with my forcefield, the topology and the error that appears?
This appears to be from CHARMM-GUI, which means it should work out of the box.
CHARMM-GUI provides you with topologies that only contain a subset of the full
CHARMM36/CGenFF force field, the part that applies to your system. If you make
changes, add new species, etc. then your inputs might not work because your
force field may not contain the necessary parameters.
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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