[gmx-users] Clayff forcefield
G R
golnaz.chem at gmail.com
Wed Aug 2 11:20:45 CEST 2017
I try to implement CLYFF in gromacs. I created ffbonded.itp,
ffnonbonded.itp, atomtype.atp, forcefield.doc, forcefield.itp and
molecule.rtp. I want to simulate Kaolinite, and I try to use pdb2gmx to
create a topology. My first question is that should I create any other
files? second, In molecule.rtp, I just write the atom type, atom name
and
charges. should I add bonds for each atom? Also, in rtp file, I don't
know
what should I write as a residue?
Thank you in advance,
Golnaz
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