| 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. |
| | 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, xml, pcp, [http://www.mpqc.org mpqc], [http://www.psicode.org psi4], and [http://www.tremolo-x.com tremolo] data files, it recognizes bond structures, splits a system up into disconnected molecules and allows to fit empirical potential parametrizations to their automatically calculated energy via the BOSSANOVA method. It can translate, rotate molecules and fill them into arbitrarily constructed shapes. It stores xyz, xml, pcp, mpqc, psi4, and tremolo data files. Every session you do is stored as python script, can be parsed again. Everything is undoable and redoable. 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. |
