- 28 May, 2014 3 commits
-
-
Jason Swails authored
-
Jason Swails authored
-
Jason Swails authored
-
- 27 May, 2014 3 commits
-
-
Jason Swails authored
element.
-
Jason Swails authored
fix the remaining CI issues. Also make sure .ncrst files are copied over in the test directory.
-
Jason Swails authored
-
- 22 May, 2014 1 commit
-
-
Jason Swails authored
-
- 21 May, 2014 5 commits
-
-
Jason Swails authored
and angles makes numbers exactly 0 that _should_ be zero (but aren't due to precision and round-off issues). Now the box vector code in the prmtop file is fully general for every type of box that Amber supports.
-
Jason Swails authored
Again, this will need to be done in the future anyway for general triclinic support.
-
Jason Swails authored
-
Jason Swails authored
-
Jason Swails authored
- existence of velocities and box vectors is auto-detected, so loadVelocities and loadBoxVectors are unnecessary - recognizes NetCDF-format Amber restart files (which can be written by tleap, sander, pmemd, and cpptraj). - Restart files coordinate/velocity/box fields have a hard width of 12 characters and does not ensure that fields are whitespace delimited. This commit will correctly parse (valid) Amber restart files in which a particular coordinate is <= -100 A or >= 1000 A (not uncommon for restart files from sander/pmemd). - File format (ASCII vs. NetCDF) is auto-detected. I deprecated the loadVelocities and loadBoxVectors arguments, since the behavior does not change (and is correct) whether these variables are set or not. A DeprecationWarning is emitted if users specify these variables.
-
- 16 May, 2014 2 commits
-
-
peastman authored
Fixed incorrect units in AmoebaStretchBendForce.getStretchBendParameters()
-
Peter Eastman authored
-
- 15 May, 2014 3 commits
-
-
peastman authored
Implemented AMOEBA 2013 force field
-
Peter Eastman authored
-
-
- 14 May, 2014 1 commit
-
-
Peter Eastman authored
-
- 12 May, 2014 3 commits
-
-
peastman authored
Fixed typo in modeller docstring.
-
peastman authored
Python 3 compatibility
-
Matthew Harrigan authored
-
- 10 May, 2014 1 commit
-
-
Kyle Beauchamp authored
-
- 08 May, 2014 2 commits
-
-
peastman authored
-
Peter Eastman authored
-
- 07 May, 2014 2 commits
- 06 May, 2014 2 commits
- 01 May, 2014 3 commits
- 30 Apr, 2014 1 commit
-
-
peastman authored
-
- 28 Apr, 2014 7 commits
-
-
peastman authored
VS2013 compile errors
-
smikes authored
-
smikes authored
-
https://github.com/smikes/openmmsmikes authored
-
- 27 Apr, 2014 1 commit
-
-
Sam Mikes authored
-