[lammps-users] how to calculate PMF

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#1

Hi,

I want to compute a potential of mean force of a rigid body near a membrane. I only find the fix spring command referring to it.

But how to calculate it? Any suggestion?

Thanks in advance.

#2

Hi,

I want to compute a potential of mean force of a rigid body near a
membrane. I only find the fix spring command referring to it.

But how to calculate it? Any suggestion?

please keep in mind that the LAMMPS documentation is
no replacement for textbooks and papers on simulation
methods. simply sticking the phrase "potential of mean force"
into google will provide you with a _lot_ of useful hints.

there are, in fact, several ways to obtain a PMF or
derived properties and which is the best and most
efficient can depend a lot on your individual setup.

i would also strongly suggest to first try and reproduce
the PMF of a similar but simple test system.

cheers,
   axel.