[gmx-users] Trouble with the command "g_x2top"
jalemkul at vt.edu
Thu Dec 12 14:55:59 CET 2013
On Thu, Dec 12, 2013 at 3:43 AM, Felix Weng <100711003 at gms.tcu.edu.tw>wrote:
> Dear all,
> I had trouble with the command "g_x2top" while trying to generate the
> topology file for the molecule SAM. Error came up as followed.
> Program g_x2top, VERSION 4.5.5
> Source code file: g_x2top.c, line: 505
> Fatal error:
> No or incorrect atomname2type.n2t file found (looking for amber94.ff)
> Does anyone know what could have caused this problem?
Exactly what the fatal error says - that force field does not have an .n2t
file. As I recall, only OPLS and maybe one of the Gromos parameter sets
has an .n2t file. You will have to create one yourself, but in this case
that probably winds up being more work than deriving the parameters through
some other means.
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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