Re: [AMBER] Ewald force using debugf

From: David A Case <>
Date: Tue, 3 May 2016 10:48:08 -0400

On Tue, May 03, 2016, Zhenyu Meng wrote:

> I tried to let ew_type=1, while still I got different result.

You will have to try harder to explain what you mean. I'm not able to
understand (at all!) what you mean by a "different result".

> BTW, is the adjust sum electrostatic in forcedump.dat an adjustment for
> cutoff correction?

No. It represents the fact that certain electrostatic interactions involving
1-2, 1-3, and 1-4 atom pairs are treated in a special way in molecular
mechanics force fields. The Ewald sum code first ignores this fact, then
"adjusts" the final answer to take it into account.


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Received on Tue May 03 2016 - 08:00:04 PDT
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