Re: [AMBER] How to construct the methyl-animo acid?

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 02 Feb 2010 12:24:24 +0100

Dear Aurum,

> As we are known, If we want to get the parameters of samll drug's
> molecules,we can use the "antechamber" of AmberTool to build the
> file of *.frcmod. Then we could be easy to obtain the files of
> "parmtop and inpcrd".
>
> But the animo acid is not the completely molecule at "C- and N-"
> terminator. If I have the "LYS-epsilon-CH3", How should I build this
> paramters for it? Could somebody give me some fit methods?

You could use R.E.D. . http://q4md-forcefieldtools.org/RED/

See Tutorials as well:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#10
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#11
http://q4md-forcefieldtools.org/Tutorial/Tutorial-3.php#24

regards, Francois



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Received on Tue Feb 02 2010 - 03:30:02 PST
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