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charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS.

András F. WachaJustin A. Lemkul
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • fully automatic
  • image processing
  • prior knowledge
  • force field
  • edge detection
  • mutual information
  • multiscale
  • pairwise