[gmx-users] [pairs] directive issue

Raj D gromacs.for.f at gmail.com
Sat May 9 07:20:49 CEST 2015


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 directive
usage error and the location of the directive is after [ bondtypes]
directive ....I don't know what is the cause of source of error and I also
tried to move the [ pairs] directive to various locations in the file but
the problem still persists. Please help me.
Regards,
Raja


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