Thank you for your response, but I would very much like to continue using my current method so if somebody could advise me how to use the group restraints during the RESP fitting, I would be very gratefull..
Kind regards
Niels
Van: FyD
Verzonden: dinsdag 8 juli 2014 17:24
Aan: AMBER Mailing List
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...
See
http://q4md-forcefieldtools.org/REDServer-Development/
http ://q4md-forcefieldtools.org/REDServer-Development/Documentation/
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/Project.config
regards, Francois
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Received on Tue Jul 08 2014 - 11:30:02 PDT
