CHARMM Development Project
Posted By: jfm17 Pure repulsive VDW term - 01/06/04 08:22 PM
I am attempting to reproduce a GROMOS force field that contains VDW terms given in the form (A/r**12) - (B/r**6). One atom type has B=0, giving a repulsive VDW term only. CHARMM has the form e(ij) [ (Rmin/r)**12 - 2(Rmin/r)**6 ], so usually it is not a problem to convert the A and B into epsilon(i,j) and Rmin, but how can I reproduce the term where B=0?

James Matthews
Posted By: jb007 Re: Pure repulsive VDW term - 01/06/04 10:12 PM
Interesting question:
One way can be to set the attractive term = 0*(rmin/r)^6, which means that one can use the USERE-hookup in CHARMM for a user-energy defined potential. Have just begun to learn more about this facility, but see usage.doc
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