Re: [AMBER] Resp charges for large number of atoms in an ONIOM calculation

From: FyD <>
Date: Tue, 16 Jul 2013 15:13:26 +0200

Dear Morteza Chehel Amirani,

> I have a problem in Resp charge calculation using antechamber. I have an
> ONIOM (QM:Amber) file generated in Gaussian and there are around 150 atoms
> in the QM layer and 1000 atoms in the MM layer. To get Resp charges, I get
> gesp file using Gaussian but when I use this file in antechamber to
> generate Resp charges, I get an error indicating that antechamber can not
> deal with this number of atoms. I'm wondering if there is any way to
> calculate Resp charges for this system. Any help is appreciated.

In general one derives RESP charge values for small molecules; charges
for biopolymers are obtained from the repetition of molecular
Moreover I am not sure how is treated chemical equivalencing in this
type of large molecular systems; I guess it is simply not considered
making the approach even more suspicious; just my personal opinion ;-)

If you want to derive RESP charges and build force field libraries for
molecular fragments you might be interested by R.E.D. Server; see

regards, Francois

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Received on Tue Jul 16 2013 - 06:30:03 PDT
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