Re: [AMBER] Pressure in bar or atm?

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Fri, 8 Oct 2010 11:34:36 -0400

On 19/9/2010, at 5:52 p.m., case wrote:

> AMOEBA in pmemd.amba should be compatible with other force fields, i.e. should
> use bars like everything else.

Hmm. I've just had a look in the pmemd.amba source code (pmemd.amba/src/runmd.fpp). There, pressure_constant is 6.85695 * 10^4, as it is in src/sander/runmd.f.

So, when you say "should be compatible", do you mean the present value is OK and there's something else going on I'm not fully aware of, or have I stumbled across a problem that needs to be fixed?

Ben


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Received on Fri Oct 08 2010 - 09:00:04 PDT
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