Commits · 1eec1e155e41a7657296cd46e9eb81292a8147b8 · tsoc / openmm

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

12 Mar, 2018 1 commit
- CustomNonbondedForce with interaction groups uses neighbor list in CUDA · 7639d0bd
  Peter Eastman authored Mar 12, 2018
  
  7639d0bd
12 Feb, 2018 1 commit
- Began converting CudaArrays. · b8c86406
  Peter Eastman authored Feb 12, 2018
  
  b8c86406
13 Oct, 2016 1 commit
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
14 Sep, 2016 1 commit
- Beginning of implementing fine grained pair list · 5fa4345f
  Peter Eastman authored Sep 14, 2016
  
  5fa4345f
27 Jul, 2016 1 commit
- Began CUDA implementation of parameter derivatives · eae8def5
  Peter Eastman authored Jul 27, 2016
  
  eae8def5
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
10 Aug, 2015 1 commit
- Ensure neighbor list is large enough on first step · cb599d67
  Peter Eastman authored Aug 10, 2015
  
  cb599d67
07 Jul, 2015 1 commit
- CUDA allows different force groups to have different cutoffs · 85532a52
  Peter Eastman authored Jul 07, 2015
  
  85532a52
06 Mar, 2015 1 commit
- Load balancing between GPUs forces the neighbor list to be rebuilt · 62f7c44c
  peastman authored Mar 06, 2015
  
  62f7c44c
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

28 Sep, 2012 1 commit
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
20 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: starting on AmoebaMultipoleForce · d0426ba9
  Peter Eastman authored Jul 20, 2012
  
  d0426ba9
15 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: NonbondedForce · 86aacbd8
  Peter Eastman authored Jun 15, 2012
  
  86aacbd8
12 Jun, 2012 1 commit

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce,... · eb64fa2f

Peter Eastman authored Jun 12, 2012

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce, CustomTorsionForce, CustomExternalForce, CustomCompoundBondForce

eb64fa2f