- 09 Apr, 2019 1 commit
-
-
peastman authored
* Created API for HIPPO force field * Beginning of reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Completed reference of HIPPO with no cutoff * Beginning cutoffs/PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Completed reference implementation of HIPPO * Cleanup and optimization to HIPPO reference * Further cleanup to HIPPO * Combined direct space interactions into a single loop * Compute direct space interactions in quasi-internal frame * Beginning of CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Finished CUDA implementation of HIPPO * More features and test cases for HippoNonbondedForce * Serialization and Python API for HippoNonbondedForce * Fixed sign error in computing forces
-
- 16 Aug, 2018 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 24 Jul, 2018 1 commit
-
-
Peter Eastman authored
-
- 10 Feb, 2018 1 commit
-
-
Michael Schnieders authored
Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening. This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).
-
- 24 Mar, 2017 1 commit
-
-
peastman authored
-
- 01 Mar, 2017 1 commit
-
-
Peter Eastman authored
-
- 23 Feb, 2017 1 commit
-
-
peastman authored
-
- 19 Jan, 2017 1 commit
-
-
Andy Simmonett authored
o Variable renaming in multipole electrostatics code, to avoid confusion. o CUDA test case only runs finite difference test for the double precision test.
-
- 13 Jan, 2017 1 commit
-
-
peastman authored
-
- 19 Dec, 2016 1 commit
-
-
Andy Simmonett authored
-
- 22 Nov, 2016 1 commit
-
-
Peter Eastman authored
-
- 18 Nov, 2016 1 commit
-
-
Andy Simmonett authored
-
- 20 Oct, 2016 1 commit
-
-
Peter Eastman authored
-
- 01 Sep, 2016 1 commit
-
-
Peter Eastman authored
-
- 05 Jul, 2016 1 commit
-
-
Saurabh Belsare authored
-
- 01 Jul, 2016 2 commits
-
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
- 30 Jun, 2016 2 commits
-
-
Saurabh Belsare authored
-
peastman authored
-
- 20 Jun, 2016 1 commit
-
-
peastman authored
-
- 20 Apr, 2016 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 04 Feb, 2016 1 commit
-
-
Saurabh Belsare authored
-
- 03 Feb, 2016 2 commits
-
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
- 26 Jan, 2016 4 commits
-
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
- 25 Jan, 2016 7 commits
-
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
- 23 Jan, 2016 1 commit
-
-
Saurabh Belsare authored
-
- 20 Jan, 2016 2 commits
-
-
Saurabh Belsare authored
-
Saurabh Belsare authored
-
