Here we introduce several hooks that improove calculation speed. 1) Using GUESS=MOREAD and other «continuators» to fast continue broken calculation. 2) Using delocalized coordinates and Z-matrix to improove geometry optimization convergency. 3) Preoptimization with pure basis set and theory level.

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Fukui functions shows the level of reactivity of different places in a complex molecule. They can be easily plotted with GabEdit software but it has a pure functions of chemical drawing. PyMol is a powerful drawing instrument and here we show how to plot Fukui function with PyMOL after two calculation steps with FireFly (PC-GAMESS).

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With QM software like GAMESS/Firefly it is possible to obtain much information about a molecule in text format. There exist some «envelope» software like Gabedit or WxMacMolPlt that could help you to visualize this information. Here we provide some instructions that will allow you to make your own visualization using powerful abilities of PyMol. Below […]

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To build topology for the new molecule partial charges for atoms should be determined. Working in OPLS force field big amount of atom types with predefined partial charges allows you to chose atom type for almost every atom of your «new» compound. But In rest force fields you have no choice except use quantum chemistry […]

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This python script is capable of generating a set of GAMESS input files for potential energy surface scanning. It needs a reference GAMESS input and XML file specifying degrees of freedom to scan. PES scan can be done using linear translations, and rotations of atomic groups. Translation vectors can be specified using pair of atoms […]

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