[gmx-users] clayff forcefield

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 7 22:58:42 CEST 2017


Didn't someone already answer that you need to make a forcefield folder, eg
in your working directory? You will need to follow the examples in the
gromacs version you are using to name things appropriately.


On Mon, 7 Aug 2017 22:54 G R <golnaz.chem at gmail.com> wrote:

> Dear usres,
> 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
> know?
> 3) In .n2t file, the first column should be written corresponding .gro
> file?
> 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,
> Golnaz
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