[gmx-users] How to add dihedral information from the GAFF topology

bipin singh bipinelmat at gmail.com
Mon Mar 26 13:55:26 CEST 2012

Hello all,

I am using the GAFF topology provided for octan-1-ol at Gromacs liquid
database (http://virtualchemistry.org/molecules/111-87-5/index.php). I
have incorporated all the parameters
for atoms, bonds and non-bonded interaction type in the forcefield
(Amber99sb-ildn in Gromacs) from GAFF topology (111-87-5.top),  but I
am not sure how to add the dihedraltypes information in ffbonded.itp
from the GAFF topology as to add this information I need the phase and
kd for each dihedral. Is this information is available in the GAFF
topology provided in the Gromacs database ?

Thanks and Regards,
Bipin Singh

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