[gmx-developers] Small REMD feature request

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Wed Apr 5 08:38:00 CEST 2006

> Hi,
> The frequency with which REMD exchange is attempted is supplied with the
> -replex command line option to mdrun, but that value is not reported
> directly anywhere in the logfile. It can be inferred from the frequency
> of the replica-exchange output, but could also very easily be reported
> directly in the output of the general REMD setup information during the
> setup phase of mdrun. This would be convenient for people who are
> parsing the logfile with scripts to get the REMD exchange statistics in
> the raw, as well as good general practice.

Done for Gromacs 3.3.1.


More information about the gromacs.org_gmx-developers mailing list