Thank you Tsjerk ... I will try your suggestion .
Regards,
Raja
On May 9, 2015 12:58 PM, "Tsjerk Wassenaar" wrote:
> Hi Raja,
>
> [ pairs ] is a molecule level directive and so has to fall under a [
> moleculetype ] directive. If you want to add pair types based on atom
> types, similar to [ bond
Hi Raja,
[ pairs ] is a molecule level directive and so has to fall under a [
moleculetype ] directive. If you want to add pair types based on atom
types, similar to [ bondtypes ], you'll have to use... [ pairtypes ]
Try to get hold of the force field lay out if you're tampering with
parameters.
Dear Users,
I am introducing a new ff for a small molecule in the Amber forcefield , I
have itp file for the new molecule ( by antechamber ) and uses RB potential
for proper dihedrals and so tried to copy and paste [ pairs ] directive
from itp file to ffbonded.itp but grompp run reports invalid dir
