[gmx-users] Protocol describing how to add a new force field into Gromacs

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jan 9 00:19:24 CET 2008

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 :-)


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