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Nonbonded parameters

It should also be noted that a force field for a wide variety of small molecules, CHARMm (note the small m, indicating the commercial version of the program and parameters), is available [39] and has been applied to protein simulations with limited success. Efforts are currently under way to extend the CHARMm small molecule force field to make the nonbonded parameters consistent with those of the CHARMM force fields, thereby allowing for a variety of small molecules to be included in computational smdies of biological systems. [Pg.14]

One additional important reason why nonbonded parameters from quantum chemistry cannot be used directly, even if they could be calculated accurately, is that they have to implicitly account for everything that has been neglected three-body terms, polarization, etc. (One should add that this applies to experimental parameters as well A set of parameters describing a water dimer in vacuum will, in general, not give the correct properties of bulk liquid water.) Hence, in practice, it is much more useful to tune these parameters to reproduce thermodynamic or dynamical properties of bulk systems (fluids, polymers, etc.) [51-53], Recently, it has been shown, how the cumbersome trial-and-error procedure can be automated [54-56A],... [Pg.53]

Chipot, C. Millot, C. Maigret, B. Kollman, P. A., Molecular dynamics free energy perturbation calculations. Influence of nonbonded parameters on the free energy of hydration of charged and neutral species, J. Phys. Chem. 1994, 98,11362-11372... [Pg.30]

A - = hydrogen-bonded parameter specific to the atomic pair Btj = hydrogen-bonded parameter specific to the atomic pair Cy = nonbonded parameter specific to the atomic pair Eok = parameter corresponding to torsional barrier energy for a dihedral angle 0k... [Pg.497]

Nonbonded parameters. All dispersion interactions were modeled by an... [Pg.290]

Nonbonded parameters for alanine dipeptide in TIP3 water stochastic dynamics Smith 1993... [Pg.358]

Transferability of Atom-Atom Nonbonded Parameters Between Molecules... [Pg.273]

Benzene, methane, water nonbonded parameters Chipot 1996a... [Pg.444]

CT, C, HC, HA (sp and sp carbons aliphatic and aromatic hydrogen) nonbonded parameters Cornell 1993... [Pg.445]

Methane, ethane, methanol, benzene, acetate, methylammonium, H2O (SPC/E),H20 (POL3) nonbonded parameters Meng 1996b... [Pg.446]

NH3,NH2CH3,N(CH3)3H20 (POLS) nonbonded parameters Meng 1996a... [Pg.446]

Toluene, benzene, TIP3P water nonbonded parameters Chipot 1996b... [Pg.447]

Methane, methanol TIP3-P water (nonbonded parameters)... [Pg.467]

SO4 water nonbonded parameters W. R. Cannon 1994 Succinic acid, succinate ion Price 1998... [Pg.468]

See other pages where Nonbonded parameters is mentioned: [Pg.200]    [Pg.451]    [Pg.45]    [Pg.112]    [Pg.56]    [Pg.116]    [Pg.497]    [Pg.9]    [Pg.252]    [Pg.187]    [Pg.64]    [Pg.45]    [Pg.163]    [Pg.342]    [Pg.342]    [Pg.290]    [Pg.315]    [Pg.45]    [Pg.752]    [Pg.357]    [Pg.357]    [Pg.359]    [Pg.368]    [Pg.245]    [Pg.444]    [Pg.446]    [Pg.447]    [Pg.449]    [Pg.452]    [Pg.453]    [Pg.464]   
See also in sourсe #XX -- [ Pg.245 , Pg.273 ]

See also in sourсe #XX -- [ Pg.21 ]

See also in sourсe #XX -- [ Pg.141 ]

See also in sourсe #XX -- [ Pg.307 ]

See also in sourсe #XX -- [ Pg.62 ]

See also in sourсe #XX -- [ Pg.21 ]



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