- 29 May, 2014 3 commits
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Jason Swails authored
boxVectors, so they should be a property computed from the vectors). Also make sure that any attempts to change the boxVectors correspondingly deletes the cached copies of the box lengths so they are recomputed if necessary.
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peastman authored
Small tweak to fix parsing of par_all36_carb.prm
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Jason Swails authored
different from _all_ of the others.
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- 28 May, 2014 10 commits
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peastman authored
Rewrite Amber inpcrd file parsers
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peastman authored
Added TIP3P-FB and TIP4P-FB water models
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Jason Swails authored
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Lee-Ping authored
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Lee-Ping authored
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Jason Swails authored
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Lee-Ping authored
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Lee-Ping authored
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Jason Swails authored
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peastman authored
Fix for static linking
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- 27 May, 2014 5 commits
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Yutong Zhao authored
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Jason Swails authored
element.
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Jason Swails authored
fix the remaining CI issues. Also make sure .ncrst files are copied over in the test directory.
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Jason Swails authored
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peastman authored
Seed default RNG from /dev/urandom
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- 22 May, 2014 1 commit
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Jason Swails authored
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- 21 May, 2014 5 commits
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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.
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Jason Swails authored
Again, this will need to be done in the future anyway for general triclinic support.
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Jason Swails authored
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Jason Swails authored
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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.
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- 20 May, 2014 6 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 17 May, 2014 2 commits
- 16 May, 2014 2 commits
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peastman authored
Fixed incorrect units in AmoebaStretchBendForce.getStretchBendParameters()
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Peter Eastman authored
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- 15 May, 2014 3 commits
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peastman authored
Implemented AMOEBA 2013 force field
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Peter Eastman authored
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- 14 May, 2014 1 commit
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Peter Eastman authored
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- 12 May, 2014 2 commits