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(parent: 24bbf0f) | 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)
commitbc8826038ee36f9d7f1d6dd89c90601b2562c0af
treef6e700da47093b07df78bf404148bce423eb934btree | snapshot
parent24bbf0f3f06452c69bf4b69b4a9ba620e0260d7bcommit | 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
30 files changed:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe diff | blob | history
bin/wham/wham_ifort_MPICH_E0LL2Y.exe diff | blob | history
bin/wham/wham_ifort_MPICH_GAB.exe diff | blob | history
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