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(parent: 678a045) | 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)
commit349f6fe2d435277d26d84f388aa8b4312a1f9a04
tree66a918504bdaaf98f755579a502dad1fd26e8a5dtree | snapshot
parent678a045bc20e1482d6273b99fd9a2a5856a84ce6commit | 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