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As part of our ongoing efforts to support diverse force fields and simulation programs in CHARMM-GUI, this work presents the development of FF-Converter to prepare Amber simulation inputs with various Amber force fields within the current CHARMM-GUI workflow. The currently supported Amber force fields are ff14SB/ff19SB (protein), Bsc1 (DNA), OL3 (RNA), GLYCAM06 (carbohydrate), Lipid17 (lipid), GAFF/GAFF2 (small molecule), TIP3P/TIP4P-EW/OPC (water), and 12-6-4 ions, and more will be added if necessary. The robustness and usefulness of this new CHARMM-GUI extension are demonstrated by two exemplary systems: a protein/N-glycan/ligand/membrane system and a protein/DNA/RNA system. Currently, CHARMM-GUI supports the Amber force fields only for the Amber program, but we will expand the FF-Converter functionality to support other simulation programs that support the Amber force fields.
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Jumin Lee
Korea Advanced Institute of Science and Technology
Manuel Hitzenberger
Technical University of Munich
Manuel Rieger
Schott (Germany)
The Journal of Chemical Physics
Technical University of Munich
Lehigh University
Korea Institute for Advanced Study
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Lee et al. (Wed,) studied this question.
synapsesocial.com/papers/69d6b31bf174babf6cab31fe — DOI: https://doi.org/10.1063/5.0012280