"vscode:/vscode.git/clone" did not exist on "271dadf671a1a986a54a20a4e1d562c2e66f9dff"
- 12 Jul, 2019 2 commits
- 05 Jul, 2019 1 commit
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peastman authored
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- 16 Jun, 2019 2 commits
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huangj authored
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Jing Huang authored
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- 15 Jun, 2019 1 commit
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huangj authored
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- 14 Jun, 2019 1 commit
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huangj authored
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- 06 Jun, 2019 1 commit
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Jing Huang authored
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- 03 Jun, 2019 1 commit
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Diego Prada authored
Adding alternative names of terminal nucleic acids (5' and 3' as DG5 and DG3). Adding alternative names of atoms H2', H2'', H5' and H5'' for nucleic acids.
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- 08 May, 2019 1 commit
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peastman authored
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- 29 Apr, 2019 1 commit
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Peter Eastman authored
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- 16 Apr, 2019 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 09 Apr, 2019 1 commit
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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
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- 22 Mar, 2019 1 commit
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tic20 authored
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- 05 Mar, 2019 5 commits
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João Rodrigues authored
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tic20 authored
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João Rodrigues authored
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João Rodrigues authored
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João Rodrigues authored
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- 01 Mar, 2019 1 commit
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João Rodrigues authored
Implemented private _addIons method that improves placement of ions in solvated box, specially for membrane systems
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- 27 Feb, 2019 3 commits
- 26 Feb, 2019 4 commits
- 20 Feb, 2019 1 commit
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tic20 authored
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- 19 Feb, 2019 5 commits
- 18 Feb, 2019 1 commit
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tic20 authored
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- 20 Dec, 2018 2 commits
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peastman authored
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Jason Swails authored
* Improve vec3 * Added a ``__neg__`` operator overload so that -Vec3(1, 2, 3) returns the same thing as Vec3(-1, -2, -3) * Derived Vec3 from namedtuple instead of tuple. This allows you to access the 3 elements of the vector by name. i.e., vec.x, vec.y, vec.z * Make sure we use floating point division all the time.
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- 10 Dec, 2018 1 commit
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egallicc authored
* Implementation of OPLS through DMS reader * Improved Implementation of OPLS through DMS reader * raise errors for invalid implicit solvent settings
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- 05 Dec, 2018 1 commit
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peastman authored
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- 30 Nov, 2018 1 commit
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peastman authored
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