[gmx-users] Re: Creation of a Non-Standard Residue

[Mark Zottola]

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 <mzottola at 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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