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(parent: 349f6fe) | 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)
commitc29bea726c8ab8e8a86dffb3f5dde850a687cad1
tree5c10e2d1ff70dc5193c3b74d734cceab8f9f9c3ftree | snapshot
parent349f6fe2d435277d26d84f388aa8b4312a1f9a04commit | 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