(5/08) Release of 21 May 2008 version of LAMMPS. New features include a revamping of how temperatures are computed with bias velocities subtracted and how they work with various thermostats, and a more robust line-search and stopping criteria in
energy minimization. New commands added are
angle_style cosine/delta,
compute group/group,
compute reduce,
fix temp/berendsen,
fix press/berendsen,
fix nve/sphere,
fix nvt/sphere,
fix npt/sphere,
compute temp/com,
compute temp/sphere,
compute erotate/sphere,
compute erotate/asphere,
fix thermal/conductivity,
pair_style lj/gromacs,
pair_style lj/gromacs/coul/gromacs, and
fix bond/swap. The
delete_atoms overlap command was enhanced. Two new tools were added: a
lmp2vmd tool for post-processing to VMD format and a
directory of Python post-processing scripts. Two USER packages were also added: a USER-CG-CMM package for coarse-grained models and a USER-SMD package for steered MD. See details
here.
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本帖最后由 redream 于 2008-7-10 22:45 编辑 ]
