[gmx-users] pressure dependence on volume.

[Dr. Vitaly Chaban]

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.

Best luck.

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>
>>> 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.
>>>>
>>>
>>>
>>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.