Thanks for clarification..
On Sat, 19 May 2018, 11:11 pm Justin Lemkul, wrote:
>
>
> On 5/19/18 1:37 PM, Soham Sarkar wrote:
> > Thanks for your reply Justin...
> > But these pressure I provided here are by doing the gmx energy -f
> energy.edr
> > And then selecting the
On 5/19/18 1:37 PM, Soham Sarkar wrote:
Thanks for your reply Justin...
But these pressure I provided here are by doing the gmx energy -f energy.edr
And then selecting the pressure from the list. It only shows these values
for respective temperature windows after 1st stage of equillibration..
Thanks for your reply Justin...
But these pressure I provided here are by doing the gmx energy -f energy.edr
And then selecting the pressure from the list. It only shows these values
for respective temperature windows after 1st stage of equillibration.. What
should I do?
How do I know what is the
On 5/19/18 8:45 AM, Soham Sarkar wrote:
Thanks for reply.. but what is the actual pressure of the system? You
mentioned it as the instantaneous pressure
Instantaneous simply refers to the value at any given time point; these
will fluctuate wildly, particularly for a tiny system like yours,
Thanks for reply.. but what is the actual pressure of the system? You
mentioned it as the instantaneous pressure
On Sat, 19 May 2018, 6:03 pm Mark Abraham, wrote:
> Hi,
>
> This is normal for instantaneous measurements of pressure. See
>
Hi,
This is normal for instantaneous measurements of pressure. See
http://www.gromacs.org/Documentation/Terminology/Pressure
Mark
On Sat, May 19, 2018, 13:04 Soham Sarkar wrote:
> Dear All,
> I have a small system including a 4 residue peptide. I have chosen 8
>
Dear All,
I have a small system including a 4 residue peptide. I have chosen 8
temperature windows for doing REMD simulation of this system. After the
temperature convergence of the 8 systems in the 1st stage of equillibration
run, the obtained pressure are quite absurd, which is not change that