[gmx-users] pressure dependence on volume.

[Johnny Lu]

The frames with density closest to the average density also have volumes
closest to the averaged volume.

On Sat, Oct 18, 2014 at 8:18 PM, 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>
>>> 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.
>>>>
>>>
>>>
>>
>