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Commits

Commits on Jan 19, 2022
- update makefile
  leucinw
  committed
  d046ea3
- Merge pull request #1 from TinkerTools/release
  leucinw
  authored
  f84655b
- add amoebaplus support in poledit
  leucinw
  committed
  58a349f
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
- 8 decimals printing out dipole, for CF fitting
  leucinw
  committed
  85360fe
- add optional charge penetration alpha to POTENTIAL fits
  jayponder
  committed
  68851b4
Commits on Dec 15, 2021
- add Makefile
  leucinw
  committed
  a114b2c
- increase maxprm
  leucinw
  committed
  c000144
- call alterchg in moments
  leucinw
  committed
  f96b402
- increase size for larger systems
  leucinw
  committed
  4fa0498
- maxtyp change to 8000
  leucinw
  committed
  142eb21
- 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

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Commits on Jan 19, 2022

Commits on Jan 14, 2022

Commits on Jan 13, 2022

Commits on Jan 6, 2022

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Commits on Dec 18, 2021

Commits on Dec 17, 2021

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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