[gmx-users] position restraints

[Justin Lemkul]

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

-- 
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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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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