Re: [AMBER] how to change the charge in all_amino94.lib

From: zhihong ke <>
Date: Wed, 3 Nov 2010 14:42:56 -0600

On Wed, Nov 3, 2010 at 2:32 PM, Bill Ross <> wrote:

> > And I also change the S in all_amino94.prep from "E" to "S", which would
> > allow S to form two bonds.
> This may or may not matter to leap.. technically what leap is
> designed to expect is to set a connectX atom, but you may be
> able to bond ok anyway.

> After that, when I run tleap, it stopped at loading the parameters of
> CYM.
> Did it give a message that might explain why?
> I thought it stopped, actually, it just took a long time to downlaod the
force field for Cys.

Yes, I unsderstand the risk. I have saved that initial file, and would copy
them back when I finish the project.
Thank you for reminding me.

I have used RESP method to fit the new charge.
Hopefully, it works.


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Received on Wed Nov 03 2010 - 14:00:05 PDT
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