Tandia, Adama wrote:
Dear FOLKS,
Is a standard protocol to add new force field into Gromacs
developed/published somewhere?
Yes and no. The format required is well described in Chapter 5 of the
GROMACS manual, and anyone wishing to add a new forcefield can do so by
using the knowledge there and the existing force fields for a guide.
I have great interest in Embedded Atom
Method, Modified EAM and Stillinger-Weber force field. These are force
fields, I believe, that could help in a great deal the glass/ceramics
community!
Same question for adding new post-processing module like
g_rdf?
There's a skeleton in src/share/template, and a good idea is to pick an
existing analysis tool that does a similar function and to modify it.
Are there plans to allow combination of force fields like it is now in
Gulp?
Combining forcefields is usually a bad idea for protein systems.
Has anyone done these things before?
Yes :-)
Mark
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