[MMTK] is MMTK a superset of MDTools?

James A. Lupo lupoja@feynman.ml.wpafb.af.mil
Wed, 16 Jun 1999 08:50:00 -0400


There are two definitive references for the CHARMM force-field:

@Article{BRBrooks1,
  author = {B. R. Brooks and R. E. Bruccoleri and B. D. Olafson
            and D. J. States and S. Swaminathan and M. Karplus},
  title =  {CHARMm: A Program for Macromolecular Energy,
            Minimization, and Dynamics Calculations.},
  journal= {J. Comput. Chem.},
  volume = 4,
  number = 2,
  pages =  {187-217},
  year =   1983
}

The details specific to the CHARMM, version 22 parameterization can be found
in:

@Article{MacKerell1,
  author =   {A.D. {MacKerell, Jr.} and D. Bashford and M. Bellott and R.L.
              {Dunbrack, Jr.} and J.D. Evanseck and M.J. Field and
              S. Fischer and J. Gao and H. Guo and S. Ha and D.
              {Joseph-McCarthy} and L. Kuchnir and K. Kuczera and F.T.K.
              Lau and C. Mattos and S. Michnick and T. Ngo and D.T. Nguyen
              and B. Prodhom and W.E. {Reiher, III} and B. Roux and
              M. Schlenkrich and J.C. Smith and R. Stote and J. Straub
              and M. Watanabe and J. Wi\'{o}rkiewicz-Kuczera and D. Yin
              and M. Karplus},
  title =    {All-Atom Empirical Potential for Molecular Modeling and
              Dynamics Studies of Proteins},
  journal =  {J. Phys. Chem. B},
  year =     1998,
  volume =   102,
  number =   18,
  pages =    {3586-3616},
  month =    {April},
  annote =   {This is the full documentation for the CHARMM-22 force-field.
              Appendix contains the full specification tables for CHARMM-22.
              It is available separately from the ACS Web site under
              electronic supporting material, Vol 102, p.3586.  As of Nov
              98: http://pubs.acs.org /cgi-bin /suppinfo.sh?jpcbfk /102
              /3586 .  There are two documents in PDF format, but they were
              produced via image scans, so unfortunately contain no textual
              data.  Some OCR technique may be able to automatically extract
              the data.}
}

-- 
Jim

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