AMBER Archive (2004)

Subject: Re: AMBER: shake option in sander

From: David A. Case (case_at_scripps.edu)
Date: Wed May 12 2004 - 14:11:53 CDT

On Wed, May 12, 2004, Lishan Yao wrote:

> I get a quick question about shake in sander. When I set NTC equal to
> 1, SHAKE is not performed for everything in the system? or just the
> solute but not the water molecules?

The ntc variable affects everything. There is no option to apply shake
just to the waters, but not to the solute.

...dac
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