Re: [AMBER] Non-Standard Residue / Non-Integer Charge

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Mon, 23 Mar 2015 17:27:28 +0100

Dear Maral,

> Sorry. I don't know what's wrong with it. I attached it again as a zip file.

I would simply follow the tutorial...

See http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php

& http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#16
   http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#17
   http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#18
more genreally
http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#25
If you read:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#26
the automatic procedure does _even_ handle NMe (instead of NH) peptide...

regards, Francois



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Received on Mon Mar 23 2015 - 09:30:03 PDT