[gmx-users] position restraints

[Karthigeyan.Nagarajan at sanofi.com]

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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