Commits · 81bad1bc142d4b1fc286473528b454a3a8e26197 · tsoc / openmm

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06 Feb, 2019 1 commit
- Improved behavior of energy minimizer · a515a27a
  Peter Eastman authored Feb 06, 2019
  
  a515a27a
21 Dec, 2018 1 commit
- Fixed error using 2D tabulated function with CustomHbondForce · efa678e0
  Peter Eastman authored Dec 21, 2018
  
  efa678e0
09 Nov, 2018 1 commit
- Eliminated uses of __builtin_shuffle() in AltiVec code, since it produced bugs · ac92c086
  peastman authored Nov 09, 2018
  
  ac92c086
08 Nov, 2018 1 commit
- Optimizations to AltiVec code · de1d245a
  peastman authored Nov 07, 2018
  
  de1d245a
07 Nov, 2018 1 commit
- Initial support for PPC · cdfc47e4
  peastman authored Nov 07, 2018
  
  cdfc47e4
20 Aug, 2018 1 commit
- Dispersion correction is based on default values of offset parameters · 61b3cd18
  peastman authored Aug 20, 2018
  
  61b3cd18
25 Jul, 2018 1 commit
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
11 Jul, 2018 1 commit
- Global parameters for NonbondedForce are explicitly defined · dbeb0c22
  peastman authored Jul 11, 2018
  
  dbeb0c22
20 Jun, 2018 1 commit
- Reference implementation of parameter offsets for NonbondedForce · 1dd61bab
  peastman authored Jun 20, 2018
  
  1dd61bab
04 May, 2018 1 commit
- Documentation for vector functions · b53c6593
  Peter Eastman authored May 04, 2018
  
  b53c6593
27 Apr, 2018 1 commit
- Reference implementation of vector functions for CustomIntegrator · ad285083
  peastman authored Apr 27, 2018
  
  ad285083
23 Jan, 2018 1 commit
- Fixed problems related to RMSDForce · 9701ed09
  Peter Eastman authored Jan 23, 2018
  
  9701ed09
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
12 Jan, 2018 1 commit
- LocalEnergyMinimizer switches to CPU if forces are getting clipped · 07d005fa
  peastman authored Jan 12, 2018
  
  07d005fa
06 Dec, 2017 1 commit
- Improved documentation on how to set parameters · 46f889dd
  peastman authored Dec 05, 2017
  
  46f889dd
11 Sep, 2017 1 commit
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
21 Jul, 2017 1 commit
- Fixed an incorrect exception in CustomCVForce · 6520515f
  peastman authored Jul 21, 2017
  
  6520515f
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
22 Jun, 2017 1 commit
- Optimized computing long range correction for CustomNonbondedForce · 751f9c1f
  peastman authored Jun 22, 2017
  
  751f9c1f
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
14 Jun, 2017 1 commit
- Began creating OpenCL implementation of CustomCVForce · 48378da7
  peastman authored Jun 14, 2017
  
  48378da7
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
07 Jun, 2017 1 commit
- Created API for CustomCVForce · 74b4d450
  peastman authored Jun 07, 2017
  
  74b4d450
26 May, 2017 1 commit
- OpenCL and CUDA CustomIntegrator avoid duplicate computations · 6a0e1bd5
  Peter Eastman authored May 26, 2017
  
  6a0e1bd5
24 May, 2017 1 commit
- Bug fix to custom integrator · 897fb788
  Peter Eastman authored May 24, 2017
  
  897fb788
18 May, 2017 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
05 May, 2017 1 commit
- Fixed error in create3DNaturalSpline() · 222688d5
  peastman authored May 05, 2017
  
  222688d5
14 Apr, 2017 1 commit
- Use simpler form of harmonic torsion restraint that respects boundary conditions · 7b2086c0
  jchodera authored Apr 14, 2017
  
  7b2086c0
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
15 Mar, 2017 2 commits
- Add more warning to documentation · 6c571b43
  jchodera authored Mar 14, 2017
  
  6c571b43
- Change problematic example for CustomTorsionForce · 40974a96
  jchodera authored Mar 14, 2017
  
  40974a96
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
10 Feb, 2017 1 commit
- Fixed memory leaks when minimizer fails · df6bbb23
  peastman authored Feb 10, 2017
  
  df6bbb23
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
26 Jan, 2017 2 commits
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
24 Jan, 2017 1 commit
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f