PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories
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DOI: 10.1021/acs.jcim.7b00096
Abstract: Development of coarse-grained (CG) molecular dynamics models is often a laborious process which commonly relies upon approximations to similar models, rather than systematic parametrization. PyCGTOOL automates much of the construction of CG models via calculation… read more here.
Keywords: dynamics models; molecular dynamics; grained molecular; coarse grained ... See more keywords