Re: [AMBER] constant pressure

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 4 Dec 2011 14:31:42 -0800

I wrote:

> Reconsider ntc=2:
> A random search result out of context (2008):
> "Short answer NTC=2 with NTF=1 or NTF=2 should be fine in both cases. "

Now that I think of it, a .5 fs time step is for the express
purpose of modeling H interactions, with ntc=1 for no shake,
so please ignore that comment. After exploring the difference
that unshaken H's make, you may take the speed improvement of
shake on H with step of 1 fs that seems more the norm from my
limited reading.


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Received on Sun Dec 04 2011 - 15:00:02 PST
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