Dear All,
I have two questions:
Is it possible to use the user-defined many-body potential in LAMPP? I understand that anything could be done by laborious source code modification but I mean if there is any standard way of doing it.
I found from www pages that LAMPP can be used in conjunction with GROMACS. Does this mean LAMPP force-fields can be used in GROMACS, in question, I’m interested in EAM?
Comments below.
Steve
Dear All,
I have two questions:
1. Is it possible to use the user-defined many-body potential in LAMPP? I
understand that anything could be done by laborious source code
modification but I mean if there is any standard way of doing it.
What is a user-defined MB potential? There are several in LAMMPS.
2. I found from www pages that LAMPP can be used in conjunction with
GROMACS. Does this mean LAMPP force-fields can be used in GROMACS, in
question, I'm interested in EAM?
It means that LAMMPS has an implementation of the standard GROMACS
pair style, called pair_style gromacs. See the doc page for it.
Dear All,
I have two questions:
1. Is it possible to use the user-defined many-body potential in LAMPP? I
understand that anything could be done by laborious source code
modification but I mean if there is any standard way of doing it.
no. programming the many-body potential is the standard way.
however, lammps is can be singled out as the MD code
where it is the most easy to add your own potential.
2. I found from www pages that LAMPP can be used in conjunction with
GROMACS. Does this mean LAMPP force-fields can be used in GROMACS, in
question, I'm interested in EAM?
no. you are mistaken. lammps provides a potential functional form
that implements the switching function for lennard-jones and coulomb
that is used in gromacs. nothing else.
if you want EAM in gromacs, you should talk to the gromacs people.
axel.