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(parent: fbc0f12) | patch
5/20/2012 by Adam
authorAdam Liwo <adam@matrix.chem.cornell.edu>
Sun, 20 May 2012 11:33:15 +0000 (07:33 -0400)
committerAdam Liwo <adam@matrix.chem.cornell.edu>
Sun, 20 May 2012 11:33:15 +0000 (07:33 -0400)
commit24bbf0f3f06452c69bf4b69b4a9ba620e0260d7b
treee6ee8829d2ad2ced1deb76ada4ed8372a717dd1etree | snapshot
parentfbc0f12bd8022b2c766eb8c350e7bb0451816c1dcommit | diff
5/20/2012 by Adam
1. Added distance restraints to wham and cluster
2. Fixed the bug in angle restraints to wham and added angle restraints to cluster
3. Introduced more stable procedure to calculate the dependence of ensemble averages on temperature in wham (for each temperature the lowest "free energy" is a reference to compute Boltzmann factors)
59 files changed:
bin/cluster/unres_clustMD_MPICH-E0LL2Y.exe [new file with mode: 0755] blob
bin/cluster/unres_clustMD_MPICH-GAB.exe [new file with mode: 0755] blob
bin/wham/wham_ifort_MPICH_E0LL2Y.exe [new file with mode: 0755] blob
bin/wham/wham_ifort_MPICH_GAB.exe [new file with mode: 0755] blob
source/cluster/wham/src/COMMON.CONTROL diff | blob | history
source/cluster/wham/src/DIMENSIONS.COMPAR [new file with mode: 0644] blob
source/cluster/wham/src/Makefile [changed from file to symlink] diff | blob | history
source/cluster/wham/src/Makefile-MPICH-ifort [new file with mode: 0644] blob
source/cluster/wham/src/energy_p_new.F diff | blob | history
source/cluster/wham/src/gnmr1.f [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.CALC [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.CONTACTS [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.CONTPAR [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.DERIV [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.FFIELD [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.FRAG [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.GEO [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.HEADER [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.INTERACT [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.LOCAL [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.MINIM [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.NAMES [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.SBRIDGE [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.SCCOR [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.SCROT [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.TIME1 [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.TORCNSTR [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.TORSION [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.VECTORS [new file with mode: 0644] blob
source/cluster/wham/src/include_unres/COMMON.WEIGHTS [new file with mode: 0644] blob
source/cluster/wham/src/probabl.F diff | blob | history
source/cluster/wham/src/readrtns.F diff | blob | history
source/cluster/wham/src/xdrf/Makefile [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/Makefile_jubl [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/Makefile_linux [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/RS6K.m4 [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/ftocstr.c [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/libxdrf.m4 [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/types.h [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/underscore.m4 [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdr.c [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdr.h [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdr_array.c [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdr_float.c [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdr_stdio.c [new file with mode: 0644] blob
source/cluster/wham/src/xdrf/xdrf.h [new file with mode: 0644] blob
source/wham/src/COMMON.CONTROL diff | blob | history
source/wham/src/COMMON.FREE diff | blob | history
source/wham/src/DIMENSIONS.FREE diff | blob | history
source/wham/src/Makefile [changed from file to symlink] diff | blob | history
source/wham/src/Makefile_MPICH_ifort [new file with mode: 0644] blob
source/wham/src/cinfo.f diff | blob | history
source/wham/src/energy_p_new.F diff | blob | history
source/wham/src/gnmr1.f [new file with mode: 0644] blob
source/wham/src/include_unres/COMMON.SBRIDGE diff | blob | history
source/wham/src/molread_zs.F diff | blob | history
source/wham/src/readrtns.F diff | blob | history
source/wham/src/wham_calc1.F diff | blob | history
source/wham/src/wham_calc1.F.safe [new file with mode: 0644] blob
UNRESPACK 3.x