(no subject)

Dear Lammps users,
I am now dealing with the calculation of PMF. Could anyone please tell me some details about it? Such as how to use the outputs of smd command.

Thanks
Kangjie Lv

Dear Lammps users,
I am now dealing with the calculation of PMF. Could anyone please tell me
some details about it? Such as how to use the outputs of smd command.

this is too general a question. do you have a specific
problem?

the general background is all explained in the corresponding
text books similar material on free energy calculations and
individual papers methods and so on. once, you are familiar with
those, the relation between the steering force and PMF should
be self evident as was as how you can calculate it.

as a matter of convenience, LAMMPS provides
a PMF that is integrated with a simple rectangle
method in addition to the steering force, but without
paying any attention to the units.

axel.