On Tue, Jun 30, 2015, Neelanjana Sengupta wrote:
>
> I was wondering if anybody has used a modified RESP routine to derive
> charges, with the constraints that equivalent atoms (eg. the hydrogen atoms
> in a methyl group) in a molecule get the same charges? I could not find any
> examples. I am guessing this may lead one back to the GAFF charges, but
> just checking..
The resp input created by the respgen program should do what you describe.
Many people also use the R.E.D. web server to carry out RESP calculations. See
pointers on the Amber web page.
...dac
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Received on Tue Jun 30 2015 - 05:00:04 PDT
