GROMACS version: 2019.6 (dp)
GROMACS modification: No
Hi,
It looks like GROMACS (2019.6) no more supports -multi option with mdrun for multiple walker in funnel metadynamics with PLUMED.
Is there any workaround?
Best,
PN
GROMACS version: 2019.6 (dp)
GROMACS modification: No
Hi,
It looks like GROMACS (2019.6) no more supports -multi option with mdrun for multiple walker in funnel metadynamics with PLUMED.
Is there any workaround?
Best,
PN
Hi,
mdrun -multidir
should work, unless it’s patched out by PLUMED.
Cheers,
Szilárd
in case of using GROMACS patched with PLUMED, what is the alternative command instead of -multi and -multidir?
I don’t know, that is something you should ask on the PLUMED forums.
However a simple Google search suggests that multidir should work with PLUMED: plumed gromacs multidir - Google Search
Thank you for answering
Problem solved!
I was able to generate 40 replicas of the system and the replica-exchange solute tempering (REST) test was processed with no errors. I analyzed the results and there is good PE overall between the replicas
I just have some concerns about the number of replicas, are 40 replicas too much? should I reduce the number of replicas?