GitLab

* Added temperature adjustment to MC barostat for simulated tempering

fixes #3612

* Added test for simulated tempering with MC barostat.

* Fixed typo in TestSimulatedTempering.py

* Updated NPT test for SimulatedTempering

* Updated variable naming

* Reverted back to harmonic oscillator test

* Do not add constraints involving extra particles

* Added test case

* Max Drude distance defaults to 0.2 nm

* Fixed incorrect number in docs

* Fixed a test case

* Access atom element field

* Update GB-Neck2 force regression test

* Ensure bond lengths are set before creating forces that depend on them

* Minor formatting

* Reference implementation of computed values for CustomNonbondedForce

* CPU implementation of computed values for CustomNonbondedForce

* Common implementation of computed values for CustomNonbondedForce

* Serialization of computed values

* ForceField supports computed values

* Support prmtop files created by chamber

* Support CHARMM CMAP flags

* Changed handling of SCEE and SCNB scale factors

* Added GLYCAM

* Improved tests and documentation

* Fixed incorrect external bonds

* Adding support for new AMOEBA features

* Support modern method of specifying in-plane angles

* Implemented stretch-torsions

* Implemented angle-torsions

* More AMOEBA fixes

* Bug fix

* Converted AMOEBA 2018 force field

* Added documentation for AMOEBA 2018

* Added a missing file for tests

* Improved handling of atoms with alternate locations

* Fixed a test failure caused by an invalid PDB file

* Added option for CheckpointReporter to save States

* Try to fix test failure on Windows

* Allow querying current step count

* Fixed error building Python wrapper

* Check for keyword args to createSystem() that are never used

* Fixed incorrect arguments in test cases

* Created OBC2 that works with current force fields

* Created HCT, OBC1, GBn, and GBn2 that works with current force fields

* Added documentation for GB models

* Updates to documentation and tests based on comments

* Added formula for screening parameter

* Support of Amber FF19SB CMAP

* Update: Support of Amber FF19SB CMAP
Co-authored-by: Kye Won Wang <kyw220@sol.cc.lehigh.edu>

* Replaced several AMOEBA bonded forces with custom forces

* Deleted obsolete AMOEBA forces

* Replaced AmoebaPiTorsionForce with custom force

* Top level Python module is now "openmm"

* Updated module names in examples

* Updated module names in documentation

* Updated module in CI scripts

* Added deprecation warning

* Made ordering of impropers more deterministic

* Fixed typo

* Do not alter mass of hydrogens in rigid water

* Do not alter mass of hydrogens in rigid water

* nbthole

* Update charmmpsffile.py

* Update charmmpsffile.py

* Update charmmparameterset.py

fix multiple dihedral with the same periodicity and add a warning reminder for improper dihedral

* add test example for NBTHole

add system files of CYT-GUA-CYT DNA segment for testing NBThole

* Update TestCharmmFiles.py

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment