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Commits

Commits on Mar 12, 2022
- update to Tinker 8.10.2 dated as February 2022
  jayponder
  committed
  193bfdd
Commits on Mar 1, 2022
- update Mg+2 and Ca+2 vdw parameters in amoeba09.prm
  jayponder
  committed
  49ad410
Commits on Feb 25, 2022
- add flat-bottom region for harmonic basin restraint
  jayponder
  committed
  48cfc62
Commits on Jan 29, 2022
- add ANGLEP in PRMEDIT; new AMOEBA Be+2, Sr+2, Ba+2
  jayponder
  committed
  1bd3e23
Commits on Jan 27, 2022
- update of headers interfacing Tinker with Tinker9
  jayponder
  committed
  cbd6dae
Commits on Jan 25, 2022
- remove redundant parameters noted by Mike Schnieders
  jayponder
  committed
  14ee3a2
Commits on Jan 22, 2022
- add missing reset of dispersion analysis values in edisp3
  jayponder
  committed
  06c4c22
Commits on Jan 21, 2022
- unify code to compute total electrostatic moments
  jayponder
  committed
  cf04062
Commits on Jan 14, 2022
- make indirection to atom number consistent in energy routines
  jayponder
  committed
  b829271
- update the water test case for POTENTIAL fitting
  jayponder
  committed
  030189a
- modify charge penetration output for POTENTIAL fitting
  jayponder
  committed
  58da7ac
Commits on Jan 13, 2022
Commits on Jan 6, 2022
- remove velocity scaling from Monte Carlo barostat
  jayponder
  committed
  a0498ab
- revert Monte Carlo barostat to use ideal gas kinetic energy
  jayponder
  committed
  9bfb20d
Commits on Jan 3, 2022
- fix XYZEDIT conversion to octahedron & dodecahedron
  jayponder
  committed
  0d1adbe
Commits on Dec 18, 2021
- weaken default charge penetration alpha restraint in POTENTIAL
  jayponder
  committed
  ce4e026
Commits on Dec 17, 2021
- add parameter restraint in fitting chgpen alpha in POTENTIAL
  jayponder
  committed
  003b090
Commits on Dec 16, 2021
- safeguard parameter value restraint term in POTENTIAL
  jayponder
  committed
  520ad9b
- add optional charge penetration alpha to POTENTIAL fits
  jayponder
  committed
  68851b4
Commits on Dec 15, 2021
- fix kchgflx.f to treat class ordering in ANGCFLUX assignment
  jayponder
  committed
  5aa9948
- fix atom class order handling in ANGCFLUX parameters
  jayponder
  committed
  d372872
- add CHGFLXTERM keyword to enable/disable charge flux
  jayponder
  committed
  a39c683
Commits on Dec 14, 2021
- small format changes to minimization output printing
  jayponder
  committed
  fef9374
Commits on Dec 13, 2021
- only notify of preconditioner switching in VERBOSE output
  jayponder
  committed
  86c5af4
- automatic switch from full to diagonal PCG preconditioner
  jayponder
  committed
  077e8b9
Commits on Dec 2, 2021
- fix missing charge penetration parameters in POLEDIT
  jayponder
  committed
  957c17e
Commits on Nov 28, 2021
- cleanup Makefile for Tinker with APBS on Windows
  jayponder
  committed
  86e3753
- consolidate APBS 1.3 header files distributed with Tinker
  jayponder
  committed
  2047900
Commits on Nov 19, 2021
- minor update of user guide; remove references to TINKER
  jayponder
  committed
  e239065
- update info about building APBS in apbs/0README file
  jayponder
  committed
  26a91e1
- update .gitignore to ignore APBS Linux libraries
  jayponder
  committed
  33c4c8a
- update Linux APBS libraries for GNU compiler versions
  jayponder
  committed
  009decc
Commits on Nov 18, 2021
- add new /interface directory; clean up APBS Makefile
  jayponder
  committed
  08bdd4d

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Commits on Mar 12, 2022

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Commits on Feb 25, 2022

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Commits on Jan 22, 2022

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Commits on Jan 14, 2022

Commits on Jan 13, 2022

Commits on Jan 6, 2022

Commits on Jan 3, 2022

Commits on Dec 18, 2021

Commits on Dec 17, 2021

Commits on Dec 16, 2021

Commits on Dec 15, 2021

Commits on Dec 14, 2021

Commits on Dec 13, 2021

Commits on Dec 2, 2021

Commits on Nov 28, 2021

Commits on Nov 19, 2021

Commits on Nov 18, 2021