AMBER Archive (2008)

Subject: Re: AMBER: how to ger resp charge for a residue?

From: WJ Ding (dingwanjian_at_gmail.com)
Date: Fri Oct 31 2008 - 09:26:48 CDT

Thank you all so much. I am learning what you provided...

2008/10/31 FyD <fyd_at_q4md-forcefieldtools.org>

> Hi Francesco,
>
> May I ask if the project of deriving RESP charges with NWChem is going
>> on? We NWChem users hope it is going on. Could you take advantage from
>> the NWChem built in method to derive ESP and RESP charges? I used it
>> successfully some time ago, but then get discouraged by the complex
>> procedure of putting that to use with Amber.
>>
>
> I remember you are interested in NWChem + RESP ;-) I am also interested in
> extending R.E.D. to NWChem. However, as I already told you this is not only
> interfacing NWChem + RESP, but showing that using NWChem + RESP we get the
> same charge values than with Gaussian + RESP or GAMESS-US + RESP or
> PCGAMESS/Firefly + RESP.
>
> With Gaussian + RESP, or GAMESS-US + RESP, or PC-GAMESS/Firefly + RESP the
> charge values are perfectly reproducible ONLY if you use R.E.D. & the
> rigid-body algorithm implemented in R.E.D. Otherwise, the charge values
> generated are not be reproducible. I would like to achive the same results
> with NWChem and other QM packages, or demonstrate why the results are
> different.
>
>
> We will release data from q4md-forcefieldtools soon. I hope you will find
> some features interesting for you, as a NWChem user.
>
> Could you also envisage that RESP charges for unusual ligands that do
>> not covalently bind to macromolecules could be used for docking
>> programs?
>>
>
> I do not see a difference in the strategy of deriving charge values for a
> molecule covalently bound to another one or not covalently bound. At the end
> you just get a Tripos mol2 file with connections or without connection.
>
>
> regards, Francois
>
>
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