BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Sander Pronk <pronk@cbr.su.se>
	Fri, 20 Aug 2010 13:02:30 +0000 (15:02 +0200)
committer	Sander Pronk <pronk@cbr.su.se>
	Fri, 20 Aug 2010 13:02:30 +0000 (15:02 +0200)
commit	6ffe9a756e550982840481f0b8a696d9fd395920
tree	47de949abbb3f28e160638367e8ee9fd289cba71	tree \| snapshot
parent	d5cb909bbfc20a1f6d0167c55dedcaf783bbfc35	commit \| diff

Added support for new mdp options controlling free energy perturbation output.

dhdl_derivatives & separate_dhdl_file are now new options controlling
whether to write derivatives, and whether to write to a separate dhdl.xvg file.
Implementation of these options is partial (as of yet).

18 files changed:

include/mdebin.h		diff \| blob \| history
include/names.h		diff \| blob \| history
include/types/enums.h		diff \| blob \| history
include/types/inputrec.h		diff \| blob \| history
src/gmxlib/names.c		diff \| blob \| history
src/gmxlib/tpxio.c		diff \| blob \| history
src/gmxlib/txtdump.c		diff \| blob \| history
src/kernel/md.c		diff \| blob \| history
src/kernel/md_openmm.c		diff \| blob \| history
src/kernel/readir.c		diff \| blob \| history
src/kernel/tpbcmp.c		diff \| blob \| history
src/mdlib/mdebin.c		diff \| blob \| history
src/mdlib/mdebin_bar.c		diff \| blob \| history
src/mdlib/mdebin_bar.h		diff \| blob \| history
src/mdlib/minimize.c		diff \| blob \| history
src/mdlib/sim_util.c		diff \| blob \| history
src/mdlib/stat.c		diff \| blob \| history
src/tools/gmx_membed.c		diff \| blob \| history

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