Re: [AMBER] charge problem

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 13 Mar 2013 09:34:45 -0400

On Wed, Mar 13, 2013, tianchuan881 wrote:

> The charge of my system is -4.509. Such large charge is a problem in
> energy analysis afterwards and I wonder how to neutralize it.

Sorry: you haven't given nearly enough information for anyone to be of help.
We don't know what kind of system you have, or how big it is, nor what kind of
energy analysis you have in mind. You don't have to tell us all these things:
but think hard about what you are planning to do and what you hope to learn.

The fact that the charge is non-integral is worrying, since this is not
physical. It sounds like there is some problem in the setup phase.

...dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 13 2013 - 07:00:03 PDT
Custom Search