AMBER Archive (2004)

Subject: Re: AMBER: Why the charge is not an integer?

From: David A. Case (case_at_scripps.edu)
Date: Sun Dec 12 2004 - 15:05:57 CST

On Sun, Dec 12, 2004, mmv wrote:

> I want to run a MD simulation under acidic pH,so I change HIS/ASP/GLU to
> HIP/AS4/GL4 in the pdb file,respectively.

Note that AS4 and GL4 are meant only for constant pH runs. If this is what
you are planning to do, that is fine. For an "ordinary" simulation at low
pH, use ASH and GLH.

...good luck...dac

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