On Monday, August 27, 2012 11:12:54 AM UTC-4, Christoph Junghans wrote: > On the other hand the only reason to use LAMMPS with VOTCA would be if > you want to use feature, which is not implemented in Gromacs. IBI on > non-bonded 3-body interactions is the only thing I could think of. > For non-bonded 2-body interactions Gromacs is usually sufficient. >
Okay, so I heard that I heard that and I thought I'd chime in. Tabulated 4-body bonded interactions are also available in LAMMPS: http://lammps.sandia.gov/doc/dihedral_table.html (Somebody here might find this useful.) You can also use arbitrary-length Fourier-series to accomplish the same thing: http://sourceforge.net/mailarchive/message.php?msg_id=29360634 (This is kind of a hack, but it works. unfortunately right now the "charmm" dihedral style LAMMPS only allows for integer angle offsets (in degrees) which limits its usefulness.) Although I haven't tried it, you should be able to use all of these dihedral potentials for improper interactions as well. http://lammps.sandia.gov/threads/msg21689.html I hope this is useful to someone. Actually, the tabulated angle potentials are a relatively minor feature. LAMMPS is nifty for other reasons. (Serious limitations notwithstanding, LAMMPS is very flexible and end-users can write their own force-field styles.) Cheers Andrew P.S. Please forgive me if this message got posted twice. (I'm not sure if my earlier post made it to the list.) -- You received this message because you are subscribed to the Google Groups "votca" group. To view this discussion on the web visit https://groups.google.com/d/msg/votca/-/pGzee-S1nXoJ. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
