Dear Rainer,
> We'd like to compute RESP charges for an unnatural nucleoside. We
> know how it works in principle -- the joint between the nucleoside
> and the phosphate -- but we don't know how to setup the input for
> ANTECHAMBER and there does not seem to be an example. Reading the
> code to figure out the input would be an option; but it would take a
> while and I'd rather not go that way. So, if there is somebody with
> such an input, we would like to have that template. That would
> really help us.
There was already some discussions about this in the AMBER mailing list.
In particular See:
http://amber.scripps.edu/Questions/mail/318.html
http://amber.scripps.edu/Questions/mail/319.html
You have examples of RESP inputs (with restraints) in:
amberX/examples/resp_charge_fit
Regards, Francois
F.-Y. Dupradeau
--
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
--
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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Received on Tue Jun 08 2004 - 17:53:01 PDT
