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(parent: f0ab76d) | patch
6/14/2012 by Adam
authorAdam Liwo <adam@matrix.chem.cornell.edu>
Thu, 14 Jun 2012 20:10:25 +0000 (16:10 -0400)
committerAdam Liwo <adam@matrix.chem.cornell.edu>
Thu, 14 Jun 2012 20:10:25 +0000 (16:10 -0400)
commit5e13bfdf2c98103be8166d5d2bbf9269c40e63a4
tree226c5bdf6712c7057ef89e0175f41b9828672955tree | snapshot
parentf0ab76db798e4461535a3ce519bf1188744a7d9bcommit | diff
6/14/2012 by Adam
1. Fixed a bug in the minimization in angles im all versions; varia
was a simple variable in the calling and a vector in the called subroutine.
2. Removed (wrong) temperature scaling in the CSA snd in the MD version.
3. Added selection of printout information in SUMSL.
116 files changed:
bin/cluster/unres_clustMD-mult_MPICH-E0LL2Y.exe [new file with mode: 0755] blob
bin/cluster/unres_clustMD-mult_MPICH-GAB.exe [new file with mode: 0755] blob
bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe [new file with mode: 0755] blob
bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe [new file with mode: 0755] blob
bin/unres/MD/unres_ifort_single_GAB.exe diff | blob | history
bin/unres/MINIM/unres_Tc_procor_new_em64_min_sumsl_old.exe [new file with mode: 0755] blob
examples/unres/MINIM/1L2Y.pdb [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_ene.inp [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_ene.out_GB [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-fulloutput.inp [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-fulloutput.out_GB [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-fulloutput_GB.int [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand-oneletter.inp [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand-oneletter.out_GB [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand-oneletter_GB.int [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand.inp [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand.out_GB [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min-rand_GB.int [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min.inp [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min.out_GB [new file with mode: 0644] blob
examples/unres/MINIM/1L2Y_min_GB.int [new file with mode: 0644] blob
examples/unres/MINIM/unres_single.sh [new file with mode: 0755] blob
examples/unres/unres-3.1-examples-minim_bugfix.tar.gz [new file with mode: 0644] blob
source/cluster/wham/src-M/Makefile [changed from file to symlink] diff | blob | history
source/cluster/wham/src-M/Makefile-MPICH-ifort [new file with mode: 0644] blob
source/cluster/wham/src-M/arcos.o [new file with mode: 0644] blob
source/cluster/wham/src-M/cartprint.o [new file with mode: 0644] blob
source/cluster/wham/src-M/chainbuild.o [new file with mode: 0644] blob
source/cluster/wham/src-M/contact.o [new file with mode: 0644] blob
source/cluster/wham/src-M/convert.o [new file with mode: 0644] blob
source/cluster/wham/src-M/energy_p_new.o [new file with mode: 0644] blob
source/cluster/wham/src-M/fitsq.o [new file with mode: 0644] blob
source/cluster/wham/src-M/geomout.F diff | blob | history
source/cluster/wham/src-M/geomout.o [new file with mode: 0644] blob
source/cluster/wham/src-M/gnmr1.o [new file with mode: 0644] blob
source/cluster/wham/src-M/hc.o [new file with mode: 0644] blob
source/cluster/wham/src-M/icant.o [new file with mode: 0644] blob
source/cluster/wham/src-M/initialize_p.o [new file with mode: 0644] blob
source/cluster/wham/src-M/int_from_cart1.o [new file with mode: 0644] blob
source/cluster/wham/src-M/intcor.o [new file with mode: 0644] blob
source/cluster/wham/src-M/main_clust.o [new file with mode: 0644] blob
source/cluster/wham/src-M/matmult.o [new file with mode: 0644] blob
source/cluster/wham/src-M/misc.o [new file with mode: 0644] blob
source/cluster/wham/src-M/noyes.o [new file with mode: 0644] blob
source/cluster/wham/src-M/parmread.o [new file with mode: 0644] blob
source/cluster/wham/src-M/permut.o [new file with mode: 0644] blob
source/cluster/wham/src-M/pinorm.o [new file with mode: 0644] blob
source/cluster/wham/src-M/printmat.o [new file with mode: 0644] blob
source/cluster/wham/src-M/probabl.o [new file with mode: 0644] blob
source/cluster/wham/src-M/proc_proc.o [new file with mode: 0644] blob
source/cluster/wham/src-M/read_coords.o [new file with mode: 0644] blob
source/cluster/wham/src-M/read_ref_str.o [new file with mode: 0644] blob
source/cluster/wham/src-M/readpdb.o [new file with mode: 0644] blob
source/cluster/wham/src-M/readrtns.o [new file with mode: 0644] blob
source/cluster/wham/src-M/rescode.o [new file with mode: 0644] blob
source/cluster/wham/src-M/setup_var.o [new file with mode: 0644] blob
source/cluster/wham/src-M/srtclust.o [new file with mode: 0644] blob
source/cluster/wham/src-M/timing.o [new file with mode: 0644] blob
source/cluster/wham/src-M/track.o [new file with mode: 0644] blob
source/cluster/wham/src-M/work_partition.o [new file with mode: 0644] blob
source/cluster/wham/src-M/wrtclust.o [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/Makefile [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/Makefile_jubl [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/Makefile_linux [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/RS6K.m4 [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/ftocstr.c [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/ftocstr.o [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/libxdrf.a [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/libxdrf.m4 [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/libxdrf.o [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/types.h [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/underscore.m4 [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdr.c [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdr.h [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdr_array.c [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdr_float.c [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdr_stdio.c [new file with mode: 0644] blob
source/cluster/wham/src-M/xdrf/xdrf.h [new file with mode: 0644] blob
source/unres/src_CSA/COMMON.MINIM diff | blob | history
source/unres/src_CSA/Makefile diff | blob | history
source/unres/src_CSA/Makefile-single_4P [new file with mode: 0644] blob
source/unres/src_CSA/Makefile_4P diff | blob | history
source/unres/src_CSA/bank.F diff | blob | history
source/unres/src_CSA/minim_jlee.F diff | blob | history
source/unres/src_CSA/minim_mult.F diff | blob | history
source/unres/src_CSA/minimize_p.F diff | blob | history
source/unres/src_CSA/newconf.F [new file with mode: 0644] blob
source/unres/src_CSA/readrtns_csa.F diff | blob | history
source/unres/src_CSA/sc_move.F diff | blob | history
source/unres/src_CSA/test.F diff | blob | history
source/unres/src_CSA/together.F diff | blob | history
source/unres/src_CSA/unres_csa.F diff | blob | history
source/unres/src_MD-M/COMMON.MINIM diff | blob | history
source/unres/src_MD-M/Makefile diff | blob | history
source/unres/src_MD-M/cinfo.f diff | blob | history
source/unres/src_MD-M/minimize_p.F diff | blob | history
source/unres/src_MD-M/readrtns_CSA.F diff | blob | history
source/unres/src_MD-M/tmptmp diff | blob | history
source/unres/src_MD-M/unres.F diff | blob | history
source/unres/src_MD/COMMON.MINIM diff | blob | history
source/unres/src_MD/Makefile diff | blob | history
source/unres/src_MD/Makefile_MPICH_ifort diff | blob | history
source/unres/src_MD/cinfo.f diff | blob | history
source/unres/src_MD/minimize_p.F diff | blob | history
source/unres/src_MD/readrtns.F diff | blob | history
source/unres/src_MD/unres.F diff | blob | history
source/unres/src_MIN/COMMON.MINIM diff | blob | history
source/unres/src_MIN/DIMENSIONS diff | blob | history
source/unres/src_MIN/MP.F diff | blob | history
source/unres/src_MIN/Makefile [changed from file to symlink] diff | blob | history
source/unres/src_MIN/Makefile_OLDPARM_ifort diff | blob | history
source/unres/src_MIN/energy_p_new_barrier.F diff | blob | history
source/unres/src_MIN/minimize_p.F diff | blob | history
source/unres/src_MIN/readrtns_min.F diff | blob | history
source/unres/src_MIN/unres_min.F diff | blob | history
source/unres/unres-3.1-src-minim_bugfix.tar.gz [new file with mode: 0644] blob
UNRESPACK 3.x