Project

General

Profile

Bug #2144

Updated by Mark Abraham about 3 years ago

Hi,

When applying the dihedral_restraints option in my topology file, it yields a grompp fatal error.

Topology insertion (after [dihedrals] ):

<pre>
;
_; Include forcefield parameters
#include "./chalc.ff/forcefield.itp"

[ moleculetype ]
; Name nrexcl
1PE 3

[ atoms ]
...
[ bonds ]
...
[ dihedral_restraints ]
; ai aj ak al phi dphi kfac
5 1 2 3 90 0 1

</pre>

1_

Error:

<pre>

_
Fatal error:
Incorrect number of parameters - found 2, expected 3 or 6 for Dih. Rest.. Rest.._

</pre>
I have also tried the insertion with 6 parameters, but grompp just finds 5.

Back