Thank you Mark.
Let me explain my scenario here - Umbrella sampling simulations with 15
windows are run using -multi option to obtain PMFs. I have not noticed
any issues with the output files (trr, pullf etc.) yet. I have carried
out WHAM analysis using gmx wham option and obtained smooth PMFs. Please
explain me in which way 'gmx mdrun -multi' option may lead to less
reliable with output file and how I can be sure of it.
Thanks again.
regards,
Debdip
On 07.06.2017 12:39, Mark Abraham wrote:
Hi,
gmx mdrun -multidir is a good way to run a group of similar but otherwise
uncoupled simulations - they remain uncoupled unless you choose something
that couples them, such as replica exchange. gmx mdrun -multi is a bit less
reliable with output files.
Mark
On Wed, Jun 7, 2017 at 12:34 PM Debdip Bhandary <
[email protected]> wrote:
Dear Users,
I have doubts regarding simulating multiple systems using mdrun '-multi'
option.
I have seen that people have used this option for replica exchange (with
'-replex' option, of course) where information are exchanged between the
systems. In case of different systems (such as different windows in
Umbrella sampling simulations, liquid water systems at different
temperatures, etc.), as per my understanding (from user manual), there
is no exchange of information between the systems and simulations are
run without any influence of each other. Am I correct here? or is there
any issue when different systems are simulated using -multi/multidir
options? Any information regarding this would be appreciated.
Thank you in advance.
Best regards,
Debdip Bhandary
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