[gmx-users] forcefield validation

David Mobley dmobley at gmail.com
Wed Oct 17 18:07:04 CEST 2007

> First, thanks very much for your instruction. If quantum chemical
> calculation does not have any physical meaning, how should I decide the
> partial charge for a molecule?

David is correct, he was referring to Mulliken charges.

Again, there is no *right* answer to this, the name of the game is
consistency. You need to derive parameters according to the
parameterization procedure for your force field. i.e. AMBER works best
with charges that are like HF 6/31G* RESP charges that the force field
was parameterized with. Presumably there are other answers for CHARMM,
gmx, etc. It's not my job to know all of the answers...

Best wishes,

> Any suggestion will be appreciated, thanks very much in advance.
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