Calculating biasing forces from Well-tempered Metadynamics simulations

[Praveen-Prabhakar]

Hi all,

I have run a well-tempered metadynamics simulations on NAMD with colvars for biasing the CV. I am writing to ask if there is any COLVARS module/method which can calculate the biasing force applied from the .dcd, or .hills.traj file? I didn't save forces during the simulation run though!

Thanks in advance.

[fabsugar]

Hi, there is a way to do that using the FCAM tool ( https://github.com/FCAM-NIH/FCAM). You need the .colvars.traj and the .hills.traj files. If you don't have the .colvars.traj file you can calculate it from the .dcd using the colvars dashboard. Please check the FCAM manual for doing that (there are also examples in the tutorial folders which are also explained in the manual). Hope it helps, Fabrizio

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[Praveen-Prabhakar]

Hi Fabrizio!

Thank you for sharing this! Yes I will got through the tutorial.