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Commits on Mar 8, 2021

• Large changes and integration into one PyMOL script

  

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Commits on Oct 25, 2015

• Small modifications to goQM and re-added its README file

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Commits on May 17, 2015

• Updates to changes in goChem API, bugfixes and made goReduce plugin work

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Commits on Mar 23, 2015

• Updated the go Plugins for PyMOL to work with the current state of the api-change branch of goChem.

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  rmera

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• Updated goPyMOL to work with some of the API changes in the api-change branch of gochem

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Commits on Feb 18, 2014

• merged the nwchem branch which adds NWChem support for goQM and also a dry run option

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• minor bugfix to goQM

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Commits on Feb 2, 2014

• Added dryrun option and nwchem fix (the latter untested) to goQM

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Commits on Feb 1, 2014

• More author list fixing

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• Fixed the author list in goQM

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Commits on Dec 5, 2013

• NWChem working, also added beta-cut possiblity

  rmera

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Commits on Nov 21, 2013

• README update

  rmera

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Commits on Nov 20, 2013

• READMEs updated

  rmera

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Commits on Nov 15, 2013

• Removed binaries from repo

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Commits on Nov 14, 2013

• Added READMEs for goQM and goRama. Set up the LGPL license for the Go part of the plugins.

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Commits on Nov 12, 2013

• Updaged and fixed the help and about for goQM

  rmera

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Commits on Nov 8, 2013

• All the plugins tested and working

  rmera

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Commits on Oct 18, 2013

• goQM appears to work fine for all the cases considered including selections of protein backbone

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Commits on Oct 16, 2013

• some progress in goQM but the plugin is returning crazy geometries. Apparently the selections are getting mixed during the reading of the optimized geometries

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• Everything needed to accept side chains and backbones is coded, but not tested at all. It surely doesnt work. This should be considered a broken commit, just to go back in case something goes wrong…

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Commits on Oct 15, 2013

• Started over with the backbone selections for goQM. At this commit, goQM is broken

  rmera

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Commits on Oct 13, 2013

• Added MOZYME option for cheap optimizations in MOPAC2012

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• adapted to the gochem API change. MakeXRunner->NewXRunner

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Commits on Oct 10, 2013

• goRama, goReduce and goQM work, backbone selections in goQM still not implemented

  rmera

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• goRama, goReduce and goQM work, backbone selections in goQM still not implemented

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Commits on Oct 9, 2013

• goQM with only sidechain selection working, goRama working, goReduce not working

  rmera

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Commits on Oct 8, 2013

• goQM seems to be working, but there is a bug in OrcaRunner.GetEnergy()

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Commits on Oct 7, 2013

• Starting to connect the new GUI with the Python functions

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• GUI ready, must connect it to the rest of the program and add the options to the Go part.

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• created a little library for gochem--pymol communication

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Commits on Sep 23, 2013

• goopt working

  rmera

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• start development in goopt

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Commits on Sep 17, 2013

• goreduce appears to work except that I need to get pymol to guess the bonds in the new structure from its coordinates. There are several flags and print statements for debugging that must be taken …

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Commits on Sep 16, 2013

• goreduce not working but the problem seems to be on the gochem side

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• goreduce not working yet. Problems with the json encoding of the returned info

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