-multi option with mdrun in GROMAS + PLUMED

GROMACS version: 2019.6 (dp)
GROMACS modification: No


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?




mdrun -multidir should work, unless it’s patched out by PLUMED.


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?