[gmx-users] pressure dependence on volume.

[Johnny Lu]

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.
>>>
>>
>>
>