mmka.chem.univ.gda.pl Git - unres.git/commit

author	Cezary Czaplewski <czarek@chem.univ.gda.pl>
	Fri, 15 Feb 2013 09:16:51 +0000 (10:16 +0100)
committer	Cezary Czaplewski <czarek@chem.univ.gda.pl>
	Fri, 15 Feb 2013 09:16:51 +0000 (10:16 +0100)
commit	d71184aad2eded5a73627e8bc9296597319c9e59
tree	80ff3310a79c4e7c1e45601bdd3c0353cffde64f	tree \| snapshot
parent	b09212e2812655f95553a0f781fe148994a2091c	commit \| diff

dynamic disulfides are working again in md

125 files changed:

bin/unres/MD/unres_ifort_MPICH_GAB.exe		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/checkgrad/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/libcxa.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/libunwind.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/small_s_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/unres_REMD_intel.exe	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/mchincio/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small.inp		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_000.rst	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_MD000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_000.rst	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/small_s_MD000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss/unres_eval.csh		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/ss.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/checkgrad/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/libcxa.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/libunwind.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/ss.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/unres_REMD_intel.exe	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/ss.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad2/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/libcxa.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/libunwind.so.5	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/ss.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/unres_REMD_intel.exe	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.out_GB000		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_000.rst		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_GB000.stat		diff \| blob \| history
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_MD000.pdb		diff \| blob \| history
examples/unres/new/MD/DYN_SS/no_ss/small.inp		diff \| blob \| history
examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000		diff \| blob \| history
examples/unres/new/MD/DYN_SS/no_ss/small_GB000.stat		diff \| blob \| history
examples/unres/new/MD/DYN_SS/small_MD000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/fort.12	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/min/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/MD/DYN_SS/ss/test/small.inp	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small.intin	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_000.rst	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/small_MD000.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/ss.pdb	[new file with mode: 0644]	blob
examples/unres/new/MD/DYN_SS/ss/test/unres_eval.csh	[new file with mode: 0755]	blob
examples/unres/new/microcanonical/DYN_SS/hth/a.pdb	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small.inp	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small.intin	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small.out_GB000	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_000.rst	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_GB000.int	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_GB000.mol2	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_GB000.pdb	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_GB000.stat	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb	[new file with mode: 0644]	blob
examples/unres/new/microcanonical/DYN_SS/hth/unres_eval.csh	[new file with mode: 0755]	blob
source/unres/src_MD/COMMON.DERIV		diff \| blob \| history
source/unres/src_MD/cinfo.f		diff \| blob \| history
source/unres/src_MD/energy_p_new_barrier.F		diff \| blob \| history
source/unres/src_MD/ssMD.F		diff \| blob \| history

UNRESPACK 3.x

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