how to monitor biased force, ABF

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1

Hi

I wish to perform ABF simulations with LAMMPS, but I am in doubt on how to monitor convergence.

According to “The adaptive biasing force method: Everything you always wanted to know but were afraid to ask”, JPCB 2015 monitoring of the total biased force should be performed.

However, I do not understand how to find this information/how to ask for this in the input.

I hope someone is able to help me in this task.

Best regards,

Francesca

2

Hi Francesca,

The record of the system force (fs) and the applied biasing force (fa) can be triggered to be written into trajectory file by “outputSystemForce on” and “outputAppliedForce on”, the defualt value of these two are off. You can specify how frequent data are written into the trajectory file by "colvarsTrajFrequency # " command in your colvars input script. Please take a look at the latest manual of colvars, “COLLECTIVE VARIABLES MODULE Reference manual for LAMMPS” for more details.

Best,
Kasra.