- 11 Feb, 2015 1 commit
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Jason Swails authored
to support triclinic cells. Also extend unitcell.computePeriodicBoxVectors to take Quantity inputs rather than *just* scalars assumed to be nanometers.
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- 10 Feb, 2015 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 09 Feb, 2015 2 commits
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Peter Eastman authored
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Jason Swails authored
now that triclinics are supported this is important).
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- 08 Feb, 2015 1 commit
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Jason Swails authored
Update the Python application layer to use both force constants when building the AmoebaStretchBendForce.
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- 07 Feb, 2015 1 commit
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Peter Eastman authored
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- 02 Feb, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
between 1 and 2 Angstroms, or they fall outside the bounds of the neck lookup tables. At least on my Mac, this results in a C++ exception that does not get translated into a Python exception (i.e., it is not catchable and crashes the application)
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- 18 Jan, 2015 1 commit
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Jason Swails authored
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- 15 Jan, 2015 1 commit
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Robert McGibbon authored
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- 14 Jan, 2015 1 commit
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Robert McGibbon authored
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- 13 Jan, 2015 1 commit
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Robert T. McGibbon authored
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- 03 Jan, 2015 1 commit
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Jason Swails authored
topology file with the Amber file parsers. These do *not* currently work for creating a system.
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- 26 Dec, 2014 1 commit
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Jason Swails authored
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- 19 Nov, 2014 1 commit
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Jason Swails authored
Also copy the test PDB file to the data/ directory, since we rather need it...
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- 18 Nov, 2014 4 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
most important and we don't want false positives.
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Jason Swails authored
At some point, at least, TP4 was the residue label for water (I think tleap currently translates most of the water residue labels to WAT, but there are at least some -- like $AMBERHOME/test/tip4p/prmtop -- that use older labels).
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- 14 Nov, 2014 1 commit
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Jason Swails authored
Make sure files are appropriately closed by PDBFile()
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- 13 Nov, 2014 1 commit
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Jason Swails authored
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- 10 Nov, 2014 2 commits
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Matthew Harrigan authored
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Matthew Harrigan authored
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- 07 Nov, 2014 1 commit
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peastman authored
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- 05 Nov, 2014 2 commits
- 23 Oct, 2014 4 commits
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Peter Eastman authored
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peastman authored
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Peter Eastman authored
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Peter Eastman authored
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- 22 Oct, 2014 3 commits
- 18 Sep, 2014 1 commit
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peastman authored
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- 17 Sep, 2014 2 commits
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Jason Swails authored
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Jason Swails authored
parameter set.
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- 08 Sep, 2014 1 commit
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peastman authored
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- 02 Sep, 2014 1 commit
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peastman authored
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- 26 Aug, 2014 1 commit
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Kevin Dalton authored
Changes to be committed: modified: checkpointreporter.py there is a small typo in checkpointreporter.py in openmm. line 81 has: self._own_handle = true instead of True.
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