Re: [AMBER-Developers] Units of pressure

From: Ben Roberts <>
Date: Tue, 12 Oct 2010 12:13:59 -0400

Hi Scott,

On 12/10/2010, at 12:36 a.m., Scott Brozell wrote:

> Hi,
> On Mon, Oct 11, 2010 at 01:25:43PM -0400, Ben Roberts wrote:
> So what happens to the test and benchmark results after your update ?
> The consensus from the other am-dev thread on constants seems to be
> that historical consistency is more important than improvements to constants.
>> At the moment, then, my sander (specifically, runmd) and my pmemd are out of step. Is it best to update the pmemd source so the same values of constants are used in both?
> What were the test and benchmark results for pmemd vs sander
> before your update ? Although it would be nice for sander and pmemd to
> define constants identically, interprogram consistency is the highest priority.

I can only suppose they were as they had always been.

I hadn't actually finalised my changes, and therefore they had so far gone untested. Jason and I had also been collaborating on the question of constants, and I'd been following the other thread with close interest. Once it became clear that changing constants broke many things, I decided, like Jason, to not worry about it.

I think, though, that I'll go ahead and take out pressure_constant per Dave's suggestion, unless there's some reason I shouldn't do so.

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Received on Tue Oct 12 2010 - 09:30:06 PDT
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