Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations
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DOI: 10.1021/acs.jcim.0c01168
Abstract: Rotational Profiler provides an analytical algorithm to compute sets of classical torsional dihedral parameters by fitting an empirical energy profile to a reference one that can be obtained experimentally or by quantum-mechanical methods. The resulting… read more here.
Keywords: profiler fast; torsional dihedral; profiler; rotational profiler ... See more keywords