Many thanks david for the explanation.
In did NVT then NPT equilibiration and then the production run, in the
production run .mdp file I have the same parameters as in NVT and NPT.mdp
files. Does this mean that my simulation is a NVT simulation or NPT ?
Is it possible to do only one of them (NVT
Den 2020-05-06 kl. 10:21, skrev Mohamed Abdelaal:
Yes I measured both, the density and the free volume using gromacs.
Since the free volume changes with respect to time, shouldn’t the density
also change with time ?
What do you mean with "changes"? If the density is constant (with
I started with NVT then NPT then md production run.
Thanks,
Kohamed
On Wed, May 6, 2020 at 10:40 Arun Srikanth wrote:
> Is it an NPT simulation or NVT simulation?
> Arun
>
> On Wed, 6 May 2020, 9:27 am Mohamed Abdelaal,
> wrote:
>
> > Yes I measured both, the density and the free volume using
Is it an NPT simulation or NVT simulation?
Arun
On Wed, 6 May 2020, 9:27 am Mohamed Abdelaal,
wrote:
> Yes I measured both, the density and the free volume using gromacs.
>
> Since the free volume changes with respect to time, shouldn’t the density
> also change with time ?
>
> Thanks,
>
Yes I measured both, the density and the free volume using gromacs.
Since the free volume changes with respect to time, shouldn’t the density
also change with time ?
Thanks,
Mohamed
On Wed, May 6, 2020 at 08:23 David van der Spoel
wrote:
> Den 2020-05-06 kl. 01:13, skrev Mohamed Abdelaal:
> >
Den 2020-05-06 kl. 01:13, skrev Mohamed Abdelaal:
Hello everybody,
I have two fundamental questions please.
I have measured the fee volume and I discovered that, the free volume
changes with respect to the time during the production run (different value
for each frame). However I have measured
I am simulating Crystal System (C60 molecules)
Thanks,
Mohamed
On Wed, May 6, 2020 at 1:22 AM Arun Srikanth wrote:
> Are you simulating a crystal or amorphous system?
>
> Arun
>
> On Wed, May 6, 2020 at 12:13 AM Mohamed Abdelaal
> wrote:
>
> > Hello everybody,
> >
> > I have two fundamental
Are you simulating a crystal or amorphous system?
Arun
On Wed, May 6, 2020 at 12:13 AM Mohamed Abdelaal
wrote:
> Hello everybody,
>
> I have two fundamental questions please.
>
> I have measured the fee volume and I discovered that, the free volume
> changes with respect to the time during the
