Blog Posts – MoleCuilder

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October 2025

Saturate and Bondify -- Posted on 10/31/25 22:51:44 : author heber : categories action saturation
Version v1.7.0 Makes Empirical Potentials First-Class Citizens -- Posted on 10/23/25 12:31:22 : author heber : categories new_version potentials

October 2022

Walking the Chemical Space -- Posted on 10/28/22 07:11:54 : author heber : categories saturation experiment optimize-structure

September 2017

Experiment: Conformational analysis of butane -- Posted on 09/24/17 10:47:36 : author heber : categories experiment butane optimize-structure
Using MoleCuilder in a docker container -- Posted on 09/24/17 10:10:41 : author heber : categories docker new_version

May 2017

Ten ways to translate an atom -- Posted on 05/10/17 08:44:51 : author heber : categories examples translate-atom

April 2017

Experiment: Conformational analysis of ethane -- Posted on 04/13/17 11:10:57 : author heber : categories experiment ethane optimize-structure

March 2017

Version v1.6.0 integrates all other required packages except Qt -- Posted on 03/20/17 17:13:12 : author heber : categories new_version ThirdParty EmpiricalPotentials

February 2017

Version v1.5.4 fixes saturating bonds, fragmentation on subsets of atoms, and fitting of partial charges -- Posted on 02/16/17 14:11:54 : author heber : categories new_version fragmentation saturation GUI
Version v1.5.3 brings clean QtGui<->MoleCuilder -- Posted on 02/16/17 14:02:45 : author heber : categories new_version GUI Qt testsuite

August 2015

v1.5.0 brings debian packages and stable GUI -- Posted on 08/15/15 08:45:49 : author heber : categories new_version GUI Qt testsuite
Version v1.4.12 is only a temporary step towards gui testsuite compliance -- Posted on 08/09/15 19:08:28 : author heber : categories new_version GUI testsuite CodePatterns
Version v1.4.11 features saturating atoms and an initial GUI testsuite -- Posted on 08/09/15 19:05:30 : author heber : categories new_version GUI testsuite

February 2015

Version 1.4.10 features tesselated surfaces as new molecule view in GUI, working List of Molecules, and some more. -- Posted on 02/06/15 13:10:11 : author heber : categories new_version

November 2014

Experiment: Why are cooked spaghettis soft? -- Posted on 11/02/14 15:42:09 : author heber : categories experiment

October 2014

Version 1.4.9 features convex envelopes/tesselations, enhanced atom trajectories, complete userguide -- Posted on 10/28/14 22:16:21 : author heber : categories new_version
Version 1.4.8 features (almost) full valgrind validity and QtGui is more useful -- Posted on 10/28/14 22:00:06 : author heber : categories new_version

August 2014

Version 1.4.7 features enhanced hydrogen saturation procedure, Ubuntu 14.04, and structure optimization -- Posted on 08/31/14 14:16:29 : author heber : categories new_version saturation
Version 1.4.6 features fully automated fragmentation (without JobMarket) -- Posted on 08/21/14 16:30:20 : author heber : categories new_version fragmentation
Contents of the blog -- Posted on 08/21/14 16:07:26 : author heber : categories about