[gmx-users] position restraints

Chetan Mahajan chetanvm10 at gmail.com
Thu Jan 2 12:41:20 CET 2014


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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