Re: [AMBER] RESP fitting with group restraint

From: FyD <>
Date: Tue, 08 Jul 2014 17:24:04 +0200

Dear Niels,

> I'm trying to calculate the charges of an ester bond between the side
> chain of a threonine and the C terminal of an isoleucine (see
> attachment). I calculated the charges using Gaussian03, and am now
> trying to perform the RESP fitting. I wish to set the total charge of
> both amino acids to zero i.e. both THR is zero and ILE is zero using a
> group constraint on ILE. The fitting without the group constraint
> provides realistic charges, while the charges of ILE when performing
> the fitting with group constraints is unrealistic although it finishes
> without errors..
> Could somebody tell me what is going wrong with the group constraint?

you could use R.E.D. Server Dev.PyRED and use the INTRA-MCC1 (or
INTRA-MCC2) keyword...
     http ://

regards, Francois

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Received on Tue Jul 08 2014 - 08:30:05 PDT
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