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Contributed Force Field Parameters

Be careful adopting a “mix and match” strategy for different components. The recommended choices are designed to work well together, and have been fairly extensively tested. Use of other combinations requires a deeper knowledge of the nature and origin of force fields.

For your convenience, a list of contributed parameters are listed below. Be aware that some parameters may need to be modified to be consistent with recommended force fields.

  • Contributed parameters database, maintained by Richard Bryce at the University of Manchester
  • Pantetheine Force Field (PFF) Library is a force field parameter library for pantetheine-containing ligands (PCLs), including the derivatives of coenzyme A (CoA), standalone phosphopantetheine (Ppant) and phosphopantetheinyl serine (Ppant-Ser). See this paper for detailed explanations.
  • REDDB (Resp \ Esp charge Data Base), a database of resp charges and force field libraries for small molecules and biological molecular fragments, by P. Cieplak, F. Dupradeau and co-workers. (Hint: click on "List Projects"; "co-factor_biochemistry" has entries that are commonly requested by users.)

"How's that for maxed out?"

Last modified: May 12, 2022