[gmx-users] position restraints

[Chetan Mahajan]

Thanks for all the replies. Yes, missing underscore was the problem. It's
solved.
Thanks
Chetan


On Thu, Jan 2, 2014 at 2:48 PM, <Karthigeyan.Nagarajan at sanofi.com> wrote:

> Hi,
> It seems you are missing the underscore between position & restraints in
> the directive.
> Check your code again.
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Chetan
> Mahajan
> Sent: Thursday, January 02, 2014 4:41 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] position restraints
>
> 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.
>
> Thanks
> Chetan.
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