[gmx-users] pressure dependence on volume.
johnny.lu128 at gmail.com
Sat Oct 18 15:09:47 CEST 2014
Would manually setting the box size make vacuum bubbles?
On Sat, Oct 18, 2014 at 9:08 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> my bad. that formula for density is wrong. But I till don't see why using
> the same averaged density (instead of volume) for the NVT and NPT
> simulations would give a different result.
> On Sat, Oct 18, 2014 at 8:52 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
>> Was the density calculated by # particles / volume ?
>> If so, using volume (as I did), and using density would give the same
>> wrong pressure, upon transitioning from NPT to NVT.
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