I just realized a damning typo... I do NOT mind creating a new drug file by hand... is what I meant to write
On Thu, Jun 3, 2010 at 11:53 AM, Mark Zottola <mzott...@gmail.com> wrote: > > I do mind creating a new drug by hand, but a search through the email list > has been less than fruitful. I have done parameter/non-standard residue > formation in AMBER, I believe I understand the process. Yet, there is no > clear delineation of how one does charges. The best I found was the proper > suggestion that CHELPG charges from a QM calculation should be > employed. This is to be expected, but WHICH method should one use: > hf/6-31g*, MNDO, something else? > >
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