[gmx-users] clayff forcefield
golnaz.chem at gmail.com
Mon Aug 7 22:53:43 CEST 2017
I try to write clayff forcefield, and I want to simulate Kaolinite. I have
some questions about it.
1) should I write clayff forcefield separately or modify one of the
forcefields in share/top?
2) The directory for clayff forcefield should be included ffbonded.itp,
ffnonbonded.itp, atomname2type.n2t, forcefield.itp,
forcefield.doc,atomtype.atp? if it is needed any other file please let me
3) In .n2t file, the first column should be written corresponding .gro
4) For Kaolinite I only have two type of Oxygen, ob (bridging oxygen) and
oh (oxygen in hydroxyl group). Am I right?
Any help will be appreciated,
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