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(parent: 2c3dd9c) | 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)
commitf211e39863141d65a2101b6be85b62cdcb12bb67
tree6627b0d794e407e5913e2a267b753f347189a8c7tree | snapshot
parent2c3dd9c77c82dc9bafc7c0d450c65d164afb51e2commit | 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)
55 files changed:
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