[gmx-developers] Small REMD feature request

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 5 07:15:43 CEST 2006


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.



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