Dear all,
Is there any input and data file on LAMMPS website for Coarse-Grained
simulation (example or tutorial)?
Thanks alot for your advices.
Yasti
Yes. Check out the refrences in the documentation and the bundled examples. Axel.
E.g., examples/colloid, examples/USER/cg-cmm
Steve
There rarely is a good automatic way to set up coarse-grained
simulations. "Coarse-Grained" means different things to different
people. What are you trying to do? Are you...
1) Are you looking for a program or a tutorial that will help you
define and construct coarse-grained molecules in your system (atom
coordinates, and bond topology)? There are a couple. Please say more
about your system. (Do you need to be able to convert atom
coordinates from PDB files?)
2) Are you looking for a program which can generate tabulated
force-fields for a molecule (using inverse-monte-carlo,
boltzmann-inversion, or force-matcing, for example) from existing
molecular data (or the PDB library)? (There are ways to generate
non-tabulated force fields parameters too.)
3) Or are you looking for advice for which LAMMPS features to use when
running a simulation coarse-grained molecules. If so, can you say
more about the kind of molecular simulation you want to run
(atomistic, continuum, implicit-solvent, explicit-solvent, etc..)?
I'm not much of an expert on (2) or (3) but I may be able to point you
to some relevant web pages.
Andrew