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(parent: f211e39) | patch
5/29/2012 by Adam
authorAdam Liwo <adam@matrix.chem.cornell.edu>
Tue, 29 May 2012 08:52:17 +0000 (04:52 -0400)
committerAdam Liwo <adam@matrix.chem.cornell.edu>
Tue, 29 May 2012 08:52:17 +0000 (04:52 -0400)
commitaa9c2c2c467251bf1d41c70030a19178683c19f5
tree8ad7fd844afc80a283ff2326754a6c8dec90319etree | snapshot
parentf211e39863141d65a2101b6be85b62cdcb12bb67commit | diff
5/29/2012 by Adam

1. Fixed NaNs in wham (more stable computation of window free energies).
2. Minor fixes in cluster
3. Added exmaple with minimization in MD examples
27 files changed:
examples/unres/MD/ff_gab/1L2Y_minim.inp diff | blob | history
examples/unres/MD/ff_gab/1L2Y_minim.intin [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim.out_GB [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim.out_GB000 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim.out_LJ000 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB.int [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB.mol2 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB.pdb [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB.stat [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB000.int [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB000.mol2 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB000.pdb [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_GB000.stat [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_LJ000.int [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_LJ000.mol2 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_LJ000.pdb [new file with mode: 0644] blob
examples/unres/MD/ff_gab/1L2Y_minim_LJ000.stat [new file with mode: 0644] blob
examples/unres/MD/ff_gab/fort.12 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/start.mat [new file with mode: 0755] blob
examples/unres/MD/ff_gab/test.e54333 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/test.e54334 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/test.o54333 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/test.o54334 [new file with mode: 0644] blob
examples/unres/MD/ff_gab/unres.csh [new file with mode: 0755] blob
examples/unres/MD/ff_gab/unres_single.sh diff | blob | history
source/wham/src/cinfo.f diff | blob | history
source/wham/src/wham_calc1.F diff | blob | history
UNRESPACK 3.x