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CHARMM
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== Molecular dynamics program == The CHARMM program allows for generating and analysing a wide range of molecular simulations. The most basic kinds of simulation are minimizing a given structure and production runs of a molecular dynamics trajectory. More advanced features include [[free energy perturbation]] (FEP), quasi-harmonic entropy estimation, correlation analysis and combined quantum, and [[quantum mechanics]]β[[molecular mechanics]] ([[QM/MM]]) methods. CHARMM is one of the oldest programs for molecular dynamics. It has accumulated many features, some of which are duplicated under several keywords with slight variants. This is an inevitable result of the many outlooks and groups working on CHARMM worldwide. The [https://web.archive.org/web/20070907000754/http://www.charmm.org/package/changelogs/c34log.shtml changelog file], and CHARMM's source code, are good places to look for the names and affiliations of the main developers. The involvement and coordination by [[Charles L. Brooks III]]'s group at the [[University of Michigan]] is salient.
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