[gmx-users] position restraints

[Chetan Mahajan]

Resending my previous email, since earlier one failed for curious reason...


On Thu, Jan 2, 2014 at 4:21 PM, Chetan Mahajan <chetanvm10 at gmail.com> wrote:

> 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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>
>