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

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 3 Nov 2010 13:58:14 -0700

> I have used RESP method to fit the new charge.

I misunderstood.

If I understand your earlier question properly, you want to
run RESP so that it gives a reasonable charge on the S. For
this, it would be great if the RESP setup for e.g. CYX was
available (with a similar S waiting for a bond). Absent this,
the method must be described in the original ff paper?


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Received on Wed Nov 03 2010 - 14:00:06 PDT
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