"...platforms/cuda2/tests/AmoebaTinkerParameterFile.cpp" did not exist on "3bcfe99820df0169c8f633408c663c7e6b7a7e99"
- 16 Jul, 2014 1 commit
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peastman authored
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- 15 Jul, 2014 2 commits
- 14 Jul, 2014 4 commits
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Jason Swails authored
added.
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Jason Swails authored
correction by default. Then add a test for using the long-range correction and _not_ using the long-range correction. Comment out the test using the long-range correction since it currently segfaults. When the fix for the segfault is added, this test can be reinstated (but the energy has to be updated) This change in default makes it consistent with the default behavior for the classical NonbondedForce, and I would have set that as the default to begin with if I had known it was supposed to work.
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peastman authored
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peastman authored
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- 11 Jul, 2014 8 commits
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Jason Swails authored
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Jason Swails authored
copy-and-paste...
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Jason Swails authored
TestAmberPrmtopFile.py tests take 17 seconds combined on my laptop).
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Jason Swails authored
force field utilizes nbfix functionality. Without this commit, using a ff14IPQ topology file (or one modified by ParmEd to contain off-diagonal LJ elements), would happily run, but ignore off-diagonal elements. The new Chen and Garcia RNA force field (see doi:10.1073/pnas.1309392110) also utilizes off-diagonal terms in its parametrization scheme. One shortcoming is that the approach taken here -- using a pair parameter lookup table -- cannot be currently used with a long-range correction because it is not a `Continuous1DFunction' by virtue of using two `Discrete2DFunction' TabulatedFunction classes. Energies here match the values obtained with Amber to 0.01 -- 0.1 kcal/mol (within 0.1% of the total).
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Jason Swails authored
itself. This way each parm is only read once for every test (rather than being read for every test, even when they're not used, as part of the setUp routine). For large systems, this makes the tests run a lot faster (for small systems it's not a large speedup). All tests continue to pass. This change also tests that the various calls to createSystem and such do not actually change the object in a detrimental way.
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peastman authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 07 Jul, 2014 1 commit
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Jason Swails authored
the switchDistance argument to CharmmPsfFile.createSystem(). Also add a check to protect against negative switching distances.
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- 05 Jul, 2014 3 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 03 Jul, 2014 1 commit
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Jason Swails authored
- Adjust CharmmPsfFile parser to accept multiple blank lines before the NATOM record (I saw 1 PSF file like this... not sure how common it really is) - Removed the shebang line from element.py and removed execute permissions-- it should never be executed directly (evidenced by the fact that the original shebang line was wrong and would never work, anyway). - Fix a test to determine if a Bond is part of an Angle in the PSF data structures.
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- 02 Jul, 2014 4 commits
- 29 Jun, 2014 1 commit
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Lee-Ping authored
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- 27 Jun, 2014 1 commit
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peastman authored
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- 24 Jun, 2014 2 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 23 Jun, 2014 2 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 12 Jun, 2014 1 commit
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Jason Swails authored
(which means that consecutive residues may have the same residue number _and_ name, but are different residues).
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- 11 Jun, 2014 1 commit
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peastman authored
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- 10 Jun, 2014 2 commits
- 09 Jun, 2014 1 commit
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Matthew Harrigan authored
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- 07 Jun, 2014 1 commit
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Matthew Harrigan authored
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- 06 Jun, 2014 3 commits
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peastman authored
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Jason Swails authored
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peastman authored
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- 30 May, 2014 1 commit
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Jason Swails authored
former has a single entry for all unique dihedrals. The latter has a separate entry for every _term_ of every dihedral (and the latter is the one with the parameters loaded into it). This way, parameter sets can be reloaded at will without relying on the hack that createSystem previously employed (i.e., backing up the dihedral array, clobbering it, then putting it back). This way is cleaner and safer (although functionally equivalent for typical OpenMM use).
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