[gmx-users] pressure dependence on volume.
Dr. Vitaly Chaban
vvchaban at gmail.com
Sun Oct 19 21:41:37 CEST 2014
I believe you are too concentrated on writing questions, so that it
does not leave you time to think about responses.
Try to learn the manual a bit.
Dr. Vitaly V. Chaban
Виталий Витальевич ЧАБАН
On Sun, Oct 19, 2014 at 4:18 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> 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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