votca-ctp

Settings | Report Duplicate

0

I Use This!

Activity Not Available

Commits : Listings

Analyzed about 1 year ago. based on code collected about 1 year ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 15, 2023 — Jan 15, 2024 Showing page 110 of 118 Search / Filter on:
new statesaver files added	Falk May	More...				about 15 years ago
added get/set name	Falk May	More...				about 15 years ago
added get/set name	Falk May	More...				about 15 years ago
changed the python script	James Kirkpatrick	More...				about 15 years ago
added rate information to QMPair	Thorsten Vehoff	More...				about 15 years ago
added the ProJ-eff.py code	James Kirkpatrick	More...				about 15 years ago
merged added scripts	James Kirkpatrick	More...				about 15 years ago
modified the counterpoise.sh script to be more l-user fruiendyl	James Kirkpatrick	More...				about 15 years ago
added a function to compute all estatic energies	James Kirkpatrick	More...				about 15 years ago
added electrostatic functionality to JCalc	James Kirkpatrick	More...				about 15 years ago
added electrostatic functionality to JCalc	James Kirkpatrick	More...				about 15 years ago
added a J to qmpair and a function to qmtopology that computes all Js	James Kirkpatrick	More...				about 15 years ago
updated the easyJ code	James Kirkpatrick	More...				about 15 years ago
one more mistake in the annoying pdb files	James Kirkpatrick	More...				about 15 years ago
corrected but in counterpoise.sh	James Kirkpatrick	More...				about 15 years ago
corrected the mangled pdb file	James Kirkpatrick	More...				about 15 years ago
added a script that generates .tar with the calculation on both molecules for the kind of .pdb generated by proJ	James Kirkpatrick	More...				about 15 years ago
added nice functionality to proj	James Kirkpatrick	More...				about 15 years ago
Made Cutoff a variable in proj.cc	James Kirkpatrick	More...				about 15 years ago
changed the naming of the atoms in the topology file for ease of reading	James Kirkpatrick	More...				about 15 years ago
more RA added and corrected badass bug in Update	James Kirkpatrick	More...				about 15 years ago
corrected some bugs in conversio nm<->Bohr: should try and find a cleaner but still efficient solution	James Kirkpatrick	More...				about 15 years ago
added changes from nm->Bohr Radius	James Kirkpatrick	More...				about 15 years ago
removed internal _com from CrgUnit	James Kirkpatrick	More...				about 15 years ago
removed internal _com from CrgUnit	James Kirkpatrick	More...				about 15 years ago
removed setCom	James Kirkpatrick	More...				about 15 years ago
removed setCom	James Kirkpatrick	More...				about 15 years ago
Changed GetCom() to actually compute the com (geometric only)	James Kirkpatrick	More...				about 15 years ago
Changed GetCom() to actually compute the com (geometric only)	James Kirkpatrick	More...				about 15 years ago
oops corrected wrong merge	James Kirkpatrick	More...				about 15 years ago

←
1
2
…
106
107
108
109
110
111
112
113
114
…
117
118
→