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(parent: d09b549) | patch
New valence-torsionals completed
authorAdam Liwo <adam@piasek4.chem.univ.gda.pl>
Sun, 3 Jan 2016 20:22:38 +0000 (21:22 +0100)
committerAdam Liwo <adam@piasek4.chem.univ.gda.pl>
Sun, 3 Jan 2016 20:22:38 +0000 (21:22 +0100)
commit00ff2d632b212c4d4a388e8f7f5394763b65e3bb
tree70d9dc14441b7a425e657c30e9af874f2c67911dtree | snapshot
parentd09b54932dd8b227a90f50766bae56f6bf66189ccommit | diff
New valence-torsionals completed
Introduced itype2loc table to denote local fourier types; now different from itortyp
Fixed gradients near gamma=180
14 files changed:
bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe [deleted file] blob | history
source/unres/src_MD-M/COMMON.CONTROL diff | blob | history
source/unres/src_MD-M/COMMON.IOUNITS diff | blob | history
source/unres/src_MD-M/COMMON.TORSION diff | blob | history
source/unres/src_MD-M/Makefile [changed from file to symlink] diff | blob | history
source/unres/src_MD-M/Makefile_MPICH_ifort diff | blob | history
source/unres/src_MD-M/checkder_p.F diff | blob | history
source/unres/src_MD-M/cinfo.f diff | blob | history
source/unres/src_MD-M/energy_p_new_barrier.F diff | blob | history
source/unres/src_MD-M/gradient_p.F diff | blob | history
source/unres/src_MD-M/intcartderiv.F diff | blob | history
source/unres/src_MD-M/minimize_p.F diff | blob | history
source/unres/src_MD-M/parmread.F diff | blob | history
source/unres/src_MD-M/readrtns_CSA.F diff | blob | history
UNRESPACK 3.x