This PyMol script is capable of generating a set of a molecule’s conformations, which can be further used to calculate their potential energy or any other properties. The script enables one to vary several internal degrees of freedom (DOFs) synchronously as well as scanning over a multidimensional grid in a space of DOFs. To use […]
PyMol script for scanning potential energy surfaces
Published in Декабрь 9th, 2013
Posted by Peter Mamonov in ??? ???????
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