[gmx-users] Dihedral copying from itp to ff
gromacs.for.f at gmail.com
Tue May 12 06:05:03 CEST 2015
I have done MD simulation successfully with ligand.itp file produced by
Antechamber. Now I have to include the ff information of the ligand into
and in the process I am so for successful in creating rtp entry and bond
and angles parameter in ffbonded.itp file but I have struck in copying
dihedral parameters data from ligand.itp to ffbonded.itp files.
The antechamber produced dihedral type 3 ( RB ) and the grompp issue the
ERROR like No default Proper Dih. types for all missing new dihedral of the
ligands ( totally 68 errors) and if I change the function type from 9 to 3
( the default in the AMBER99SB ) the grompp sense the new dihedral...
Please help me to get out of the issue.
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