Commits

Branch selector

 main

User selector

All users

All time

Commit History

Commits on Apr 20, 2026

• update LICENSE.pdf file to Tinker V26.2, April 2026

  jayponder

  committed
  562aff7

  Copy full SHA for 562aff7

• alter POLEDIT to use Z-then-X N-C-O frame at amide nitrogens

  jayponder

  committed
  ba05256

  Copy full SHA for ba05256

Commits on Apr 19, 2026

• add trigonal adipic acid crystal example under OPLS-AA

  jayponder

  committed
  336a6c0

  Copy full SHA for 336a6c0

• changes from Moses Chung to semi- and anisotropic barostats

  jayponder

  committed
  992618c

  Copy full SHA for 992618c

Commits on Apr 9, 2026

• remove safeguard against Monte Carlo semi-isotropic barostat

  jayponder

  committed
  b59b853

  Copy full SHA for b59b853

Commits on Apr 8, 2026

• patch bugs in scaling & Monte Carlo anisotropic barostats

  jayponder

  committed
  2d3a796

  Copy full SHA for 2d3a796

• add LANGEVIN option to the BAROSTAT keyword for Tinker-GPU

  jayponder

  committed
  15fe474

  Copy full SHA for 15fe474

Commits on Mar 30, 2026

• correct bugs of omission in ehal0a, epreal0c and epreal0d

  jayponder

  committed
  30974db

  Copy full SHA for 30974db

Commits on Mar 26, 2026

• only allow use_wrap when periodic boundaries are in use

  jayponder

  committed
  7af883e

  Copy full SHA for 7af883e

• patch bug parsing the UNWRAP-COORDS keyword in MDINIT

  jayponder

  committed
  a1b1e72

  Copy full SHA for a1b1e72

Commits on Mar 10, 2026

• call bounds in external field energy/gradient routines

  jayponder

  committed
  d6f34c2

  Copy full SHA for d6f34c2

Commits on Jan 27, 2026

• more changes to charmm19.prm to match authentic CHARMM

  jayponder

  committed
  4f11c0d

  Copy full SHA for 4f11c0d

Commits on Jan 26, 2026

• initial Tinker 26.1 commit; update charmm19 parameters

  jayponder

  committed
  2c1f4ae

  Copy full SHA for 2c1f4ae

Commits on Jan 18, 2026

• small formatting modifications to example coordinate files

  jayponder

  committed
  21b5865

  Copy full SHA for 21b5865

• remove obsolete shakeup routine, now replaced by kfreeze

  jayponder

  committed
  237f9e4

  Copy full SHA for 237f9e4

Commits on Jan 5, 2026

• update C/C++ interface to Tinker-GPU for recent code changes

  jayponder

  committed
  a6ad868

  Copy full SHA for a6ad868

Commits on Dec 30, 2025

• minor patch to getting parameter file name interactively

  jayponder

  committed
  3282b9b

  Copy full SHA for 3282b9b

Commits on Dec 28, 2025

• allow generic parameter files and multiple PARAMETERS keywords

  jayponder

  committed
  70fad6d

  Copy full SHA for 70fad6d

Commits on Dec 21, 2025

• revise 0README and log files for benchmarks and tests

  jayponder

  committed
  55ec6f3

  Copy full SHA for 55ec6f3

Commits on Dec 14, 2025

• further fix around array allocation for SETTLE

  jayponder

  committed
  fbcac75

  Copy full SHA for fbcac75

• patch settle to allow use OpenMP for unallocated velocities

  jayponder

  committed
  6c65c30

  Copy full SHA for 6c65c30

Commits on Dec 13, 2025

• further cleanup of documentation and Tinker manual

  jayponder

  committed
  99ba019

  Copy full SHA for 99ba019

• update documentation to include recent keyword additions

  jayponder

  committed
  8154dcc

  Copy full SHA for 8154dcc

Commits on Dec 12, 2025

• update documentation, particularly reformating of Tinker guide

  jayponder

  committed
  da70304

  Copy full SHA for da70304

Commits on Dec 9, 2025

• update to Tinker 25.6; add SETTLE constraints for water

  jayponder

  committed
  6cc524f

  Copy full SHA for 6cc524f

Commits on Nov 26, 2025

• unify conversion of PDB and CIF files to Tinker XYZ format

  jayponder

  committed
  ba553c5

  Copy full SHA for ba553c5

Commits on Nov 21, 2025

• provide support for the RCSB PDBx/mmCIF file format

  jayponder

  committed
  81facfb

  Copy full SHA for 81facfb

Commits on Oct 28, 2025

• further corrections in the README.md file regarding FFTW

  jayponder

  committed
  7c1a0d6

  Copy full SHA for 7c1a0d6

• change the README.md file to include more info on FFTW

  jayponder

  committed
  bc40545

  Copy full SHA for bc40545

Commits on Oct 26, 2025

• update fundamental physical constants to CODATA 2022 values

  jayponder

  committed
  024011d

  Copy full SHA for 024011d

Commits on Oct 25, 2025

• fix output formatting in TESTSURF surface/volume checker

  jayponder

  committed
  467362b

  Copy full SHA for 467362b

Commits on Oct 24, 2025

• update benchmark calculations to sync with code changes

  jayponder

  committed
  4ac9bf0

  Copy full SHA for 4ac9bf0

Commits on Oct 23, 2025

• remove most uses of guided schedule in OpenMP directives

  jayponder

  committed
  bf3073d

  Copy full SHA for bf3073d

• remove guided schedule from OpenMP directive for simple loops

  jayponder

  committed
  5902d2e

  Copy full SHA for 5902d2e

Commits on Oct 20, 2025

• alter default friction of 1.0 to 0.5 ps-1 for stochastic dynamics

  jayponder

  committed
  3f4a544

  Copy full SHA for 3f4a544