1 CHARMM27 all-atom force field (CHARM22 plus CMAP for proteins)
3 *******************************************************************************
4 * CHARMM port writted by *
5 * Par Bjelkmar, Per Larsson, Michel Cuendet, *
6 * Berk Hess and Erik Lindahl. *
8 * bjelkmar@cbr.su.se or lindahl@cbr.su.se *
9 *******************************************************************************
12 Parameters derived from c32b1 version of CHARMM
13 NOTE: Atom-based charge groups
19 MacKerell, Jr., A. D., Feig, M., Brooks, C.L., III, Extending the
20 treatment of backbone energetics in protein force fields: limitations
21 of gas-phase quantum mechanics in reproducing protein conformational
22 distributions in molecular dynamics simulations, Journal of
23 Computational Chemistry, 25: 1400-1415, 2004.
27 MacKerell, Jr., A. D., et al. All-atom
28 empirical potential for molecular modeling and dynamics Studies of
29 proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616.
33 Feller, S. and MacKerell, Jr., A.D. An Improved Empirical Potential
34 Energy Function for Molecular Simulations of Phospholipids, Journal
35 of Physical Chemistry B, 2000, 104: 7510-7515.
39 Foloppe, N. and MacKerell, Jr., A.D. "All-Atom Empirical Force Field for
40 Nucleic Acids: 2) Parameter Optimization Based on Small Molecule and
41 Condensed Phase Macromolecular Target Data. 2000, 21: 86-104.
45 MacKerell, Jr., A.D. and Banavali, N. "All-Atom Empirical Force Field for
46 Nucleic Acids: 2) Application to Molecular Dynamics Simulations of DNA
47 and RNA in Solution. 2000, 21: 105-120.
51 If using there parameters for research please cite:
52 Bjelkmar, P., Larsson, P., Cuendet, M. A, Bess, B., Lindahl, E.
53 Implementation of the CHARMM force field in GROMACS: Analysis of protein
54 stability effects from correction maps, virtual interaction sites, and
55 water models., Journal of Chemical Theory and Computation, 6: 459-466, 2010.