No, By default it will give the starting time from where it started. I
doubt your simulation extension has some problem. The commands to extend a
simulation are
tpbconv -s old.tpr -extend time in ps -o new.tpr
mdrun -v -s new.tpr -cpi state.cpt -deffnm new
Hope it will help you.
On Tue, Apr
Hello,
Several time I have extended my jobs using the protocol you have mentioned
above. I always used to get my output appended to the previous one, which
never required any concatenation.
This time my aim was to extend the job using new.mdp files (as the previous
one contained simulated
On 4/22/14, 7:18 AM, sunita gupta wrote:
Hello,
Several time I have extended my jobs using the protocol you have mentioned
above. I always used to get my output appended to the previous one, which
never required any concatenation.
This time my aim was to extend the job using new.mdp files (as
On 4/22/14, 11:12 AM, Kazem Sepehrinia wrote:
Hi Dear All,
Have any of you guys prepared silica nanoparticles in your Molecular
Simulation studies? I used some open databases for obtaining of bulk
amorphous silica file. But i'm not able to prepare silica nanoparticles.
Once again i used
Hi,
I did an extra modification to the *.pl with the aim of being more general
with the time step.
I have just added a line that asks the time step.
Note: I don't know perl, so I apologize for the rustic way how I modified
the file.
Thanks,
Andrea
proof_demux.pl
You may try to use special potential designed for amorphous silica:
A numerical investigation of the liquid–vapor coexistence curve of silica
Yves Guissani and Bertrand Guillot
J. Chem. Phys. 104, 7633 (1996)
On 22 April 2014 17:12, Kazem Sepehrinia ksepehri...@gmail.com wrote:
Hi Dear All,
Dear Mehmet,
Thank you for replying.
-Kazem
On Tue, Apr 22, 2014 at 2:07 PM, Suzen, Mehmet msu...@gmail.com wrote:
You may try to use special potential designed for amorphous silica:
A numerical investigation of the liquid–vapor coexistence curve of silica
Yves Guissani and Bertrand
