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

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 3 Nov 2010 13:32:10 -0700

> 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?


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