Commits

Branch selector

master

User selector

All users

Datepicker

All time

Commit history

Commits on Sep 3, 2014

• patch to OpenMP parallel NBLIST, various other small bug fixes

  Show description for 5534ffc
  

  ponder

  committed
  5534ffcView commit details

  Copy full SHA for 5534ffc

  Browse repository at this point

Commits on Aug 4, 2014

• modify canonical DNA angles in NUCLEIC; added bench8 and bench9 tests

  Show description for 3547eae
  

  ponder

  committed
  3547eaeView commit details

  Copy full SHA for 3547eae

  Browse repository at this point

Commits on Jul 15, 2014

• small mods/bug fixes for ANALYZE, TIMER, TIMEROT, NUCLEIC, XYZEDIT

  Show description for 8a35b92
  

  ponder

  committed
  8a35b92View commit details

  Copy full SHA for 8a35b92

  Browse repository at this point

Commits on Jul 8, 2014

• fix new bug introduced into ETORS.F; add "debug" scripts for OSX/gfortran

  Show description for 6fa2c3d
  

  ponder

  committed
  6fa2c3dView commit details

  Copy full SHA for 6fa2c3d

  Browse repository at this point

Commits on Jul 7, 2014

• deallocate/reallocate global arrays upon multiple calls to MECHANIC and "K" routines

  Show description for 17c7a04
  

  ponder

  committed
  17c7a04View commit details

  Copy full SHA for 17c7a04

  Browse repository at this point

Commits on Jul 3, 2014

• OpenMP parallelization of ESTRBND* and EUREY* valence routines

  Show description for 7aee008
  

  ponder

  committed
  7aee008View commit details

  Copy full SHA for 7aee008

  Browse repository at this point

Commits on Jul 2, 2014

• fix bug in NBLIST; parallelization of EBOND*, EANGLE* and ETORS* routines

  Show description for 13cc885
  

  ponder

  committed
  13cc885View commit details

  Copy full SHA for 13cc885

  Browse repository at this point

Commits on Jun 23, 2014

• add standard vdw and covalent radii; fix bug in archive support for XYZEDIT

  Show description for ad78a94
  

  ponder

  committed
  ad78a94View commit details

  Copy full SHA for ad78a94

  Browse repository at this point

Commits on Jun 20, 2014

• fix POLARIZE output bug; add archive support to XYZEDIT; update benchmarks

  Show description for 65a9452
  

  ponder

  committed
  65a9452View commit details

  Copy full SHA for 65a9452

  Browse repository at this point

Commits on Jun 11, 2014

• add/increase dynamic allocation in ksolv.f and connolly.f to patch implicit solvation bug

  Show description for e15a948
  

  ponder

  committed
  e15a948View commit details

  Copy full SHA for e15a948

  Browse repository at this point

Commits on Jun 9, 2014

• removal of further size limitations related to particle mesh Ewald

  Show description for f1fe801
  

  ponder

  committed
  f1fe801View commit details

  Copy full SHA for f1fe801

  Browse repository at this point

Commits on Jun 6, 2014

• remove FFT grid size and B-spline order limits for use of PME

  Show description for fc7d1f0
  

  ponder

  committed
  fc7d1f0View commit details

  Copy full SHA for fc7d1f0

  Browse repository at this point

Commits on Jun 3, 2014

• fix allocation bugs in numerical Hessian calculations

  Show description for 848c021
  

  ponder

  committed
  848c021View commit details

  Copy full SHA for 848c021

  Browse repository at this point

Commits on Jun 2, 2014

• update interface of TINKER 7 with APBS 1.3; further dynamic allocation

  Show description for 5d1dba2
  

  ponder

  committed
  5d1dba2View commit details

  Copy full SHA for 5d1dba2

  Browse repository at this point

Commits on May 31, 2014

• further dynamic allocation of "global" variables & Makefile update

  Show description for a873679
  

  ponder

  committed
  a873679View commit details

  Copy full SHA for a873679

  Browse repository at this point

Commits on May 30, 2014

• update Makefile dependencies to be consistent with current source code

  Show description for cf62559
  

  ponder

  committed
  cf62559View commit details

  Copy full SHA for cf62559

  Browse repository at this point

Commits on May 28, 2014

• remove "use sizes" from routines that don't actually need it

  Show description for 8be0f78
  

  ponder

  committed
  8be0f78View commit details

  Copy full SHA for 8be0f78

  Browse repository at this point

Commits on May 27, 2014

• patch dynamic allocation bugs in POLEDIT and VALENCE

  Show description for 92478ff
  

  ponder

  committed
  92478ffView commit details

  Copy full SHA for 92478ff

  Browse repository at this point

• further update of benchmark timing results

  Show description for 08340d5
  

  ponder

  committed
  08340d5View commit details

  Copy full SHA for 08340d5

  Browse repository at this point

Commits on May 23, 2014

• update benchmark results for TINEKR 7; small Makefile patch

  Show description for eb5e40b
  

  ponder

  committed
  eb5e40bView commit details

  Copy full SHA for eb5e40b

  Browse repository at this point

Commits on May 21, 2014

• localize some array dimensioning parameters from SIZES

  Show description for 4da2c49
  

  ponder

  committed
  4da2c49View commit details

  Copy full SHA for 4da2c49

  Browse repository at this point

• fix compile-time format warnings in TESTGRAD, TESTHESS and TESTROT

  Show description for e36d504
  

  ponder

  committed
  e36d504View commit details

  Copy full SHA for e36d504

  Browse repository at this point

• several memory allocation bug fixes, update /test directory to TINKER 7.0

  Show description for a043699
  

  ponder

  committed
  a043699View commit details

  Copy full SHA for a043699

  Browse repository at this point

Commits on May 13, 2014

• OpenMP parallelization of "method of lights" for pair list building

  Show description for b2f176c
  

  ponder

  committed
  b2f176cView commit details

  Copy full SHA for b2f176c

  Browse repository at this point

Commits on May 12, 2014

• right-sizing of many dynamically allocated arrays; updates for build scripts

  Show description for 57ae52d
  

  ponder

  committed
  57ae52dView commit details

  Copy full SHA for 57ae52d

  Browse repository at this point

Commits on May 6, 2014

• remove obsolete OS/compiler build scripts

  Show description for d8a409a
  

  ponder

  committed
  d8a409aView commit details

  Copy full SHA for d8a409a

  Browse repository at this point

• new source files using F95 modules and with more dynamic memory allocation

  Show description for f8eef5f
  

  ponder

  committed
  f8eef5fView commit details

  Copy full SHA for f8eef5f

  Browse repository at this point

• further update of Windows build scripts

  Show description for 2e9834a
  

  ponder

  committed
  2e9834aView commit details

  Copy full SHA for 2e9834a

  Browse repository at this point

• update benchmarks, build scripts and documentation

  Show description for 866feef
  

  ponder

  committed
  866feefView commit details

  Copy full SHA for 866feef

  Browse repository at this point

• add new benchmark log in /bench, and misc. source in /other

  Show description for 7abba42
  

  ponder

  committed
  7abba42View commit details

  Copy full SHA for 7abba42

  Browse repository at this point

• add F95 modules to replace former common blocks

  Show description for 64f7c13
  

  ponder

  committed
  64f7c13View commit details

  Copy full SHA for 64f7c13

  Browse repository at this point

• remove common blocks; to be replaced with modules

  Show description for 9a07c2b
  

  ponder

  committed
  9a07c2bView commit details

  Copy full SHA for 9a07c2b

  Browse repository at this point

Commits on Apr 25, 2014

• Add XYZEDIT option to create linear chain connectivity

  Show description for 9f2bd52
  

  ponder

  committed
  9f2bd52View commit details

  Copy full SHA for 9f2bd52

  Browse repository at this point

• reinstate Intel compiler-specific calls near the top of initial.f; remove/comment for other compilers

  Show description for df488e8
  

  ponder

  committed
  df488e8View commit details

  Copy full SHA for df488e8

  Browse repository at this point

Commits on Apr 24, 2014

• add angle-torsion potential, generalize stretch-torsion potential

  Show description for c6a26d5
  

  ponder

  committed
  c6a26d5View commit details

  Copy full SHA for c6a26d5

  Browse repository at this point