Simulation, Force Field & Drug Design Links

Simulation links

  CHARMM

  • The CHARMM molecular simulation program.
  • CHARMM-GUI is, among other things, a web interface to generate CHARMM input files for performing common types of simulations on a system of the user's choice. CHARMM-GUI uses ParamChem's CGenFF program for automatic atom typing and assignment of parameters and charges on ligands and cofactors.
  • The CHARMM forums provide additional resources on how to accomplish common and less common tasks using CHARMM. Specifically, there is a script archive with recommended procedures, a basic questions forum, and last but not least, a parameter set discussion forum that is frequented intermittently by the CGenFF authors.

  NAMD

  Other simulation programs

Force field links

  • The CHARMM force field is distributed freely and independently from the CHARMM program, and can be used with other molecular simulation codes such as NAMD, GROMACS,... Currently, ParamChem only supports the CHARMM force field, although we plan on supporting other force fields in the near future.
  • The CGenFF pages provide some additional resources pertaining to the CHARMM General Force Field (CGenFF) and ParamChem's CGenFF program.

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