CHARMM-GUI supports the Amber force fields
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 fiel...
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| Veröffentlicht in: | The Journal of chemical physics 2020-07, Vol.153 (3), p.035103-035103 |
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| container_end_page | 035103 |
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| container_issue | 3 |
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| container_title | The Journal of chemical physics |
| container_volume | 153 |
| creator | Lee, Jumin Hitzenberger, Manuel Rieger, Manuel Kern, Nathan R. Zacharias, Martin Im, Wonpil |
| description | 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. |
| doi_str_mv | 10.1063/5.0012280 |
| format | Article |
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| subjects | Carbohydrates Converters Deoxyribonucleic acid DNA Glycan Graphical user interface Lipids Molecular Dynamics Simulation Protein Conformation Proteins Ribonucleic acid RNA Simulation Software Workflow |
| title | CHARMM-GUI supports the Amber force fields |
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