On 15/9/2010, at 8:19 a.m., case wrote:
> On Mon, Sep 13, 2010, Ben Roberts wrote:
>>
>> For the sake of clarity, I've got the lyx files, and I'm tempted to
>> replace "1 bar 1 atm" with something like "1 bar = 0.9869 atm". Before I
>> go ahead, does that accurately describe how Amber treats things?
>
> Sounds good to me. I *think* the pressure really is in bar, but you should
> check the conversion constants to make sure.
There are two constants defined in runmd.f which seem to be applicable. One is pconv, which is approximately right for bars (granted, it implies a value of 6.02252E+23 for Avogadro's number, while the more modern value is 6.02214E+23). The other is pressure_constant, used in AMOEBA simulations, which is approximately right for atmospheres.
I'd like to go ahead and fix this, unless there's a reason why AMOEBA should use atmospheres and everything else should use bars?
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Received on Fri Sep 17 2010 - 14:30:03 PDT
