| | 3 | Molecuilder is meant as the end to all those pesky little perl and python scripts - at least for creating molecular configurations to be used in the context of quantum mechanical calculations and molecular dynamics simulations. It parses xyz, pcp, mpqc and tremolo data files, it recognizes bond structures and splits a system up into disconnected molecules, it can translate, rotate molecules. It stores xyz, pcp, mpqc and tremolo data files. If something is missing that you need, this is the toolbox to create it in a likewise simple manner as would be scripting. However, here special emphasis is placed on that '''code is tested'''. There are numerous unit tests that check on each basic functionality, there is an extensive testsuite for each of the above described ''Action''. I.e. executing make check will (hopefully) not give you only added trust but also an idea of what all can be done. |
