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
