[gmx-users] position restraints
jalemkul at vt.edu
Thu Jan 2 20:03:57 CET 2014
On 1/2/14, 6:41 AM, Chetan Mahajan wrote:
> I am including position restraints as one of the directives under
> [moleculetype] (as shown on page 137 (section: 5.7, manual:4.6.4 pdf)).
> [ dihedrals ] ; impropers
> ; treated as propers in GROMACS to use correct AMBER analytical function
> ; i j k l func phase kd pn
> 2164 2162 2161 2163 1 180.00 4.60240 2 ; H- O-
> C- O1
> [ position restraints ]
> ; ai funct fcx fcy fcz
> 1 1 418400.0 418400.0 418400.0
> 2 1 418400.0 418400.0 418400.0
> HOwever, I am following error:
> ERROR 1 [file lnanop3_6.top, line 2207]:
> Invalid directive position restraints
> Any clues will be appreciated.
Hard to tell from snippets taken out of context, but the message indicates that
your addition of [position_restraints] violates the topology structure.
Providing a URL to the full file via public sharing site will allow us to see
the full topology and find the problem.
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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