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(parent: bddc035) | 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)
commit49433878fd452a49d166fe9f351be15c0847148a
treed3fd1b89582531abd6718c7f27c455a19896fc42tree | snapshot
parentbddc035f45ddcdb333ca5a0a2091c01e302c6ac9commit | diff
New valence-torsionals completed
Introduced itype2loc table to denote local fourier types; now different from itortyp
Fixed gradients near gamma=180
13 files changed:
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