[gmx-users] tabulated potentials for intramolecular FF terms ?
mbx0009 at yahoo.com
Thu Oct 28 13:43:16 CEST 2004
Is there a way to use tabulated potentials for
intramolecular force field terms (bond-stretching, angle bending)
in gmx (3.2.1) ?
I believe its not implemented in the standard version of gmx, so has
anybody out there thried to implement such a feature ?
In which files/subroutines would I put the code extension
in the least intrusive way, and are there any potential
complications to look out for (e.g., where do I include
the contribution to the virial ?)
grateful for any advice!
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