Dear Sirs,
I would like to ask how a multi-replica metadynamics run should be set
up using the multipleReplicas option in 'fix colvars' configuration
file. According to NAMD mailing list, there should be an option for
multiple config. files (one for each replica), but 'fix colvars' does
not mention such an option.
Thank you,
Dear Sirs,
I would like to ask how a multi-replica metadynamics run should be set
up using the multipleReplicas option in 'fix colvars' configuration
file. According to NAMD mailing list, there should be an option for
multiple config. files (one for each replica), but 'fix colvars' does
not mention such an option.
yes. and there doesn't need to be one.
as giacomo already explained to you, you have to run multiple MD
calculations to use that feature. those can be completely independent runs.
each has to has its own input, restart, trajectory etc. and then refer to
the individual unique colvars configuration. now with the multi-partition
feature of LAMMPS, you can combine such independent calculations into one
job "bundle" rather than running them individually, but that is not a
necessity. with a multi-partition run, you then have to use a world style
variable or similar to identify each individual replica and its files.
axel.
And you can see Sections 6.4 and 6.5 of the manual for more
details.
Steve