[gmx-users] Question regarding compatibility of UFF and GROMACS

Subhashis Biswas biswass at seas.wustl.edu
Fri Jan 4 16:43:59 CET 2008


I know this issue has been discussed in some form before, but hough  
may be I resurface it again. Is it possible to transfer a UFF  
forcefield to a GROMACS forcefield with help of a script? UFF force- 
field cannot be used in GROMACS as per my understanding, and I  
renamed the FF types of an UFF based small peptide to GROMACS by  
hand, but I am afraid this will take for ever in longer systems.
Also if someone can highlight upon what is the basic difference in  
UFF type forcefields and GROMACS (parameter or potential function- 
wise) that would be great.

Thanks so much for your help.


Subhashis Biswas
Post-doctoral Research Associate
Department of Energy, Environment & Chemical Engineering
Washington University in St Louis
1 Brookings Drive, Mail Stop 1180
St Louis, MO 63130
biswass at seas.wustl.edu

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