Hi everybody.
I have a problem with running MD simulation with AMBER forcefield.
In lammps there is a good tool for converting charmm2lammps. There is aa step by step instruction to run a pdb in lammps with charmm forcefiled. But unfortunately the other one “amber2lmp” does not have good instructions to use. Is there anybody who knows how can I run a pdb file with AMBER forcefield in lammps?
Thanks in advance.
Arman.
What you see there in the amber2lmp directory is all that is currently available. Sorry that it is not more automated and user-friendly. Please let us know if you find other better tools or write your own and would like to contribute them to the community.
Paul
What you see there in the amber2lmp directory is all that is currently
available. Sorry that it is not more automated and user-friendly. Please let
us know if you find other better tools or write your own and would like to
contribute them to the community.
paul,
perhaps the vital information that would be missing here is
that you first have to build a proper .parmtop file with
leap/xleap from amber. those files are self-describing
and self-contained, so unless there are some unexpected
parser failures, it should be a process that doesn't need
as much explanation as the charmm2lammps step.
cheers,
axel.
p.s.: as usual i would also be extremely helpful if people
would explain _what_ problems they are having instead
of just saying "it doesn't work".