On 1/2/14, 6:41 AM, Chetan Mahajan wrote:
Hi,
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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
