GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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Cites methods from "GROMACS: High performance molecular..."
...For Gromacs and CHARMM, we compared only explicit solvent....
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...These are some of the functions provided by OpenMM that may be used by Python scripts: • Reading input files, including standard formats like PDB or PDBx/mmCIF, as well as the pro- prietary formats used by applications such as Amber, CHARMM, Gromacs, and Desmond....
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...OpenMM does include modelling tools, but it also can directly read the file formats used by Amber [16], CHARMM [17], Gromacs [18], and Desmond [19]....
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...Comparisons were made to Amber 16, Gromacs 4.6.5, and CHARMM-LITE c40b1....
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...Results are shown for Amber in Tables 6 and 7, for Gromacs in Tables 8 and 9, and for CHARMM in Tables 10 and 11....
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