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(parent: 663664b) | patch
dynamic disulfides are working again in md
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Fri, 15 Feb 2013 09:16:51 +0000 (10:16 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Fri, 15 Feb 2013 09:16:51 +0000 (10:16 +0100)
commited88e90e20fbf93650d38c8062cd7c5ec7a075ce
treed778ac9f9936a506e9cbef8d7d85b6bd913f7bf1tree | snapshot
parent663664bd8965a254fcc02534f091567d2168fdc9commit | diff
dynamic disulfides are working again in md
121 files changed:
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_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_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_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