Question about pair potentials and ABF implementation in LAMMPS

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1

Hi All,
  I am a newbie to LAMMPS. I am looking at the colvars module in
LAMMPS. Is this potential
of mean force calculations limited to Lennard Jones potential or can
it be used for buckingham
potentials?

thanks for your time.

ganesh

2

Hi All,
  I am a newbie to LAMMPS. I am looking at the colvars module in
LAMMPS. Is this potential
of mean force calculations limited to Lennard Jones potential or can
it be used for buckingham
potentials?

collective variable calculations don't need to know anything about
potentials and force fields. that is why the corresponding packages like
COLVARS or PLUMED are so portable to all kinds of MD programs. you feed it
coordinates and it returns biasing forces (or not). that is it.

axel.

3

Thank you very much. I was looking at the example and it was based on
the NAMD set
of psf files and pdb. I am trying to get a PMF for a system of MgO and
water using the
Buckingham potential for MgO and SPCE water. I am being careful with
the combining rules.

Regards,
ganesh