Fixed an issue with checkpointing not getting the first state right by simply omittin...
commiteca33d4aaa3d76461efd46effc6493e2e19a2562
authorMichael Shirts <michael.shirts@virginia.edu>
Sun, 20 Dec 2009 04:12:10 +0000 (19 23:12 -0500)
committerMichael Shirts <michael.shirts@virginia.edu>
Sun, 20 Dec 2009 04:12:10 +0000 (19 23:12 -0500)
tree5df8a4e08d1dc92cae9593ef716f86f63530df99
parenta40476a3e8396430deb1258407699b27f90d2065
Fixed an issue with checkpointing not getting the first state right by simply omitting it in vv, since
the trajectory itself is correct.  Also made nose-hoover chains a command line option.
21 files changed:
include/mdebin.h
include/mdrun.h
include/typedefs.h
include/types/inputrec.h
include/types/state.h
src/gmxlib/checkpoint.c
src/gmxlib/mvdata.c
src/gmxlib/tpxio.c
src/gmxlib/typedefs.c
src/kernel/grompp.c
src/kernel/md.c
src/kernel/readir.c
src/kernel/repl_ex.c
src/kernel/runner.c
src/mdlib/coupling.c
src/mdlib/domdec.c
src/mdlib/domdec_top.c
src/mdlib/init.c
src/mdlib/mdebin.c
src/mdlib/sim_util.c
src/tools/calcpot.c