Date: Sat Sep 30 2017 - 22:41:30 CDT
Thanks for your help! By the way, line 101 in colvarbias_meta.cpp shows:
"please use \"keepFreeEnergyFile\" instead."
It seems "keepFreeEnergyFile" should be "keepFreeEnergyFiles" (missing 's')
在 2017年10月01日 01:32, Giacomo Fiorin 写道:
> Hello Hong, I am in the process of reorganizing how files are written,
> which is needed since both NAMD and Colvars are now much more scripted
> than they used to be. The files you refer to are still written using
> the same convention at the end of the run, just not every restartFreq:
> sorry for the omission. I'll restore the behavior so that the
> frequency will track restartFreq again in the next update.
> In the meantime, you can always write all Colvars output files by
> using the command:
> cv save [outputName]
> at any point during the simulation. (You can change the prefix as
> well, of course).
> On Fri, Sep 29, 2017 at 10:38 PM, yjcoshc <yjcoshc_at_gmail.com
> <mailto:yjcoshc_at_gmail.com>> wrote:
> I used NAMD 2.12 to perform metadynamics and turned
> keepFreeEnergyFiles on. The pmf was written to disk every
> colvarsRestartFrequency steps. But when I used NAMD_Git-2017-09-25
> and the latest colvars code(from git and update-colvars-code.sh),
> the pmf wasn't written to disk every colvarsRestartFrequency steps
> and only the last pmf was written. How can I restore the old
> behavior of NAMD 2.12?
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
> https://github.com/giacomofiorin <https://github.com/giacomofiorin>
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:37 CST