[AMBER] RESP fitting with group restraint

From: Niels Geudens <Niels.Geudens.UGent.be>
Date: Tue, 08 Jul 2014 15:08:17 +0200

Hi all,

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?

Kind regards


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Received on Tue Jul 08 2014 - 06:30:02 PDT
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