Commits · 78c1536838c63125b77e48b170f6a352ae07506c · tsoc / openmm

"platforms/cuda/vscode:/vscode.git/clone" did not exist on "857cda614bf81a5523d5ec9e14c47723e1857eac"

07 Jun, 2023 1 commit
- Decreased default epsilon for AmoebaMultipoleForce (#4098) · 8793e7e5
  Peter Eastman authored Jun 07, 2023
  
  8793e7e5
15 Dec, 2022 1 commit
- Added checks for invalid sigma in AmoebaVdwForce (#3872) · 4068b915
  Peter Eastman authored Dec 15, 2022
  
  4068b915
11 May, 2022 1 commit
- Added FAQ links to error messages (#3600) · fb036060
  Peter Eastman authored May 11, 2022
```
* Added FAQ links to error messages

* Added missing Windows export
```
  fb036060
04 Mar, 2021 1 commit

Replaced several AMOEBA bonded forces with custom forces (#3046) · 1e42b8be

Peter Eastman authored Mar 04, 2021

* Replaced several AMOEBA bonded forces with custom forces

* Deleted obsolete AMOEBA forces

* Replaced AmoebaPiTorsionForce with custom force

1e42b8be

18 Aug, 2020 1 commit

Updated to latest values for physical constants (#2802) · b4543a46

peastman authored Aug 18, 2020

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment

b4543a46

20 Jul, 2020 1 commit
- Workaround for gcc bug · d54938ac
  Peter Eastman authored Jul 20, 2020
  
  d54938ac
01 Jul, 2020 1 commit
- Bug fixes to AmoebaVdwForce · d923b056
  Peter Eastman authored Jul 01, 2020
  
  d923b056
30 Jun, 2020 1 commit
- Continuing to new features in AmoebaVdwForce · 5e392f97
  Peter Eastman authored Jun 30, 2020
  
  5e392f97
29 Jun, 2020 1 commit
- Began implementing new features in AmoebaVdwForce · b6b43fdf
  Peter Eastman authored Jun 29, 2020
  
  b6b43fdf
24 Oct, 2019 1 commit
- make non-primitave types pre increment instead of post increment · c6577ea6
  Frazer Leslie Clews authored Oct 24, 2019
  
  c6577ea6
22 Aug, 2019 3 commits
- Added W-H combining rule · 7a791b94
  Chengwen Liu authored Aug 22, 2019
  
  7a791b94
- Improve the performance of sending the AmoebaVdwLambda to Cuda using pinned... · 926e7b9a
  Michael Schnieders authored Aug 22, 2019
```
Improve the performance of sending the AmoebaVdwLambda to Cuda using pinned host memory; Updated the AmoebaVdwForceProxy to version 3, and added backward compatibility to version 2; updated TestAPIUnits.py to handle the per particle lambda flag
```
  926e7b9a
- Added the W-H combining rule for AMOEBA+ VdW · 1db6e419
  Chengwen Liu authored Aug 22, 2019
  
  1db6e419
20 Aug, 2019 1 commit
- Completed adding softcore Vdw support to the AMOEBA Cuda platform, but further testing is needed · 9cd6c947
  Michael Schnieders authored Aug 20, 2019
  
  9cd6c947
19 Aug, 2019 2 commits

Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods... · 612fc60b

Michael Schnieders authored Aug 19, 2019

Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods exposed in the OpenMM API; implemented the getDefaultParameters() on the AmoebaVdwForceImpl to return 1.0 for AmoebaVdwAlpha; Use AmoebaVdwForce::Lambda() to refer to this parameter rather than the String AmoebaVdwAlpha

612fc60b

AMOEBA vdW softcore is propogated through the Reference platform; pending some... · 36ad9ee7
Michael Schnieders authored Aug 19, 2019
```
AMOEBA vdW softcore is propogated through the Reference platform; pending some feedback adding it to the CUDA code can begin
```
36ad9ee7

15 Aug, 2019 1 commit

for the AmoebaVdwLambda global parameter was added that returns the... · ae4920a8

Michael Schnieders authored Aug 15, 2019

for the AmoebaVdwLambda global parameter was added that returns the parameter's name; added the value None to the AlchemicalMethod enumeration; provided default values for the isAlchemical flag

ae4920a8

14 Aug, 2019 1 commit
- Proof of concept API changes to support softcore AMOEBA vdW interactions · 458f19f3
  Michael Schnieders authored Aug 14, 2019
  
  458f19f3
16 Apr, 2019 1 commit
- ForceField supports HippoNonbondedForce · 78d42678
  Peter Eastman authored Apr 16, 2019
  
  78d42678
12 Apr, 2019 1 commit
- Added a separate scale factor for charge transfer · 682da7b2
  Peter Eastman authored Apr 12, 2019
  
  682da7b2
09 Apr, 2019 1 commit

Created HippoNonbondedForce (#2296) · 1eec1e15

peastman authored Apr 09, 2019

* 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

1eec1e15

03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
24 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
28 Oct, 2016 1 commit
- Added error checking to axis particle indices · ba19d607
  peastman authored Oct 28, 2016
  
  ba19d607
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
01 Jul, 2016 1 commit
- Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that. · feec33e6
  Saurabh Belsare authored Jul 01, 2016
  
  feec33e6
30 Jun, 2016 2 commits
- Removed unnecessary functions and variables which were redundant/already commented out · 2af7f1b4
  Saurabh Belsare authored Jun 30, 2016
  
  2af7f1b4
- Made AMOEBA API more consistent · 6e79e69e
  peastman authored Jun 30, 2016
  
  6e79e69e
20 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for AMOEBA bonded forces · 94fbbe9c
  Peter Eastman authored Apr 20, 2016
  
  94fbbe9c
04 Mar, 2016 1 commit
- Updated default coefficients for extrapolated polarization · 71cb7358
  Peter Eastman authored Mar 04, 2016
  
  71cb7358
03 Feb, 2016 1 commit
- Added calculateTotalDipoles function · 3e9dc091
  Saurabh Belsare authored Feb 04, 2016
  
  3e9dc091
23 Jan, 2016 1 commit
- Uncommented all the calculate LabFramePermanentDipoles functions · 5f248e63
  Saurabh Belsare authored Jan 23, 2016
  
  5f248e63
20 Jan, 2016 2 commits
- Modified comments to not generate documentation for LabFrame functions · 587ba7f2
  Saurabh Belsare authored Jan 20, 2016
  
  587ba7f2
- Commented out all the LabFrame functions · 1daa9bbc
  Saurabh Belsare authored Jan 20, 2016
  
  1daa9bbc
18 Jan, 2016 1 commit
- Fixed a double declaration for getLabFrameMultipoleMoments · 7197b6c6
  Saurabh Belsare authored Jan 17, 2016
  
  7197b6c6
14 Jan, 2016 1 commit
- Added required headers. Still need to actually implement the functions · 454eda76
  Saurabh Belsare authored Jan 14, 2016
  
  454eda76
16 Dec, 2015 1 commit
- Lots of cleanup to extrapolated polarization · cd03350c
  Peter Eastman authored Dec 15, 2015
  
  cd03350c
11 Dec, 2015 1 commit
- Added getLabFramePermanentDipoles headers to 4 files · ad966d1c
  Saurabh Belsare authored Dec 11, 2015
  
  ad966d1c
09 Dec, 2015 1 commit
- Fixed a silly cut 'n' paste error and, hopefully, the SWIG generation problem. · 34afae6a
  Andy Simmonett authored Dec 08, 2015
  
  34afae6a