Mirco,on the modification - nicely done.On the system speed, running Maestro-Desmond one core ) the 1080ti is pegged and at usually 90% power. them folks at Schrodinger know what they are doing. So the base speed is apparently sufficient, its some other factor e.g. the work load distribution
Mirco,
on the modification - nicely done.
On the system speed, running Maestro-Desmond one core ) the 1080ti is pegged
and at usually 90% power. them folks at Schrodinger know what they are doing.
So the base speed is apparently sufficient, its some other factor e.g. the
work load
Hi Joel,
Thank you very much.
On Wed, Jan 9, 2019 at 3:27 PM Joel Awuah wrote:
> Hi Shan,
> I am not quite sure if you want to generate an REMD simulation mobility in
> temperature space for the 30 replicas. If that be the case, then you can
> use the data in the replica_temperature.xvg file
Hi Paul,
thanks for your reply.
On 11.01.2019 23:20, paul buscemi wrote:
> Getting the ion and SOL concentration correct in the top is trickier ( for me
> ) than it should have been, If you happen to reuse both solvate and
> genion during the build keeping track of the top is like using
http://manual.gromacs.org/documentation/current/user-guide/managing-simulations.html#changing-mdp-options-for-a-restart
I tried to simulate instantaneous perturbation in topology and did everything
as in instruction (below).
Changing mdp options for a restart
If you wish to make changes to
Hi GMX users,
I just installed GROMACS 2018.4 on my windows PC without GPU support. My PC is
capable of only single precision with a 64-bit memory, would this affect the
trajectory of my peptide?
Many thanks,
Neena
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