PC GAMESS/Firefly-related discussion club

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Thomas Patko
tpatko@gmail.com

I am also interested in the use of PC GAMESS/Firefly for the development of force field parameters. �In my particular case it is for use with AMBER and GROMACS for PBSA calculations. �R.E.D. is an excellent way to develop reliable charges for use in MM or MD simulations. �The newest version is III.1 which now also supports the new Firefly for Mac release as well as most any Linux distribution. �The charges are suitable for use with just about any major MM or MD modeling package.

http://q4md-forcefieldtools.org/RED/

As to the development of all other parameters, this is much more complex and in some ways problematic. �I am eager to hear the opinion of other users for their approaches to force field development using PC GAMESS/Firefly. �If there are some papers on the topic, a citation would be most helpful.

Cheers,

Thomas