Download and Redistribution

MoleCuilder is licensed under GPL v2. A tarball of the source code of the current version is made available here below.

There are two options available to obtain MoleCuilder:

• install a slew of debian packages
• download upstream tarball and compile everything by yourself

Debian package

Ubuntu 12.04 packages (.deb) are being provided here for convenience.

Please make sure that the following dependencies are all met (all available as debian packages in official or unofficial form, see text in brackets):

• codepatterns (see ​CodePatterns for debian package)
• libboost-all (available from Ubuntu repositories)
• libqt4 (available from Ubuntu repositories)
• libqt-3d (see Qt3D)
• levmar (see LevMar)

Finally, download the latest molecuilder_...-1_amd64.deb (fill in the version for ...) from the attachments and install by

sudo dpkg -i molecuilder_...-1_amd64.deb

Then, molecuilder and molecuildergui are available at /usr/bin.

Compile everything yourself

Compiling is expained here. Note that you might still want to install several of the above dependencies such that only compilation of molecuilder is necessary. For this you need the "..-dev" packages as well when available.

Further notes

In the attachments also the user guide (in contrast to this wiki here or the Doxygen documentation in the source code meant for the developer) is available.

Note that ​CodePatterns is required, you can download a source archive ​here.

A refactored version of ​MPQC 2.3.1 is provided to overcome the to many open pipes/bad alloc failure when used for calculating fragment energies with MoleCuilder. Note that this version is provided as is and comes with absolutely no warranty. Note also that the original MPQC comes under LGPL/GPL licence. Hence, the source code is provided here and has to be compiled prior to use (similar to molecuilder with three steps: configure, make, and make install, also try out make check).