[gmx-users] pressure dependence on volume.
johnny.lu128 at gmail.com
Sun Oct 19 02:18:41 CEST 2014
I searched the energy file made by g_energy, and found that NPT frames with
very similar densities have very similar volume.
So, I guess using density is same as using volume in this case.
On Sat, Oct 18, 2014 at 9:09 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> 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>
>>> 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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