PMF calculation

Dear LAMMPS users,

I was wandering if LAMMPS could be used for the Potential mean force(PMF) calculations? How to perform weighted histogram analysis to compute the PMF in LAMMPS?

Thanks!

With regards,

Hangyan

2011-07-07

2011/7/7 physics.hangyan.chen <[email protected]>:

Dear LAMMPS users,

I was wandering if LAMMPS could be used for the Potential mean
force(PMF) calculations?

sure you can.

How to perform weighted histogram analysis to
compute the PMF in LAMMPS?

you don't do that inside of LAMMPS, but in post-processing
of the collected force information.

axel.

Search the mail list archives for WHAM, which is a stand-alone
program which can be used to do this with LAMMPS output.

Steve