Simple point charge flexible

Zhu SB, Yao S, Zhu JB, Singh S, Robinson GW (1991) A flexible polarizable simple point-charge water model. J Phys Chem 95(16) 6211—6217... 

Wu, Y., Tepper, H.L., Voth, G.A. Flexible simple point-charge water model with improved liquid-state properties. J. Chem. Phys. 2006,124, 24503. 

To study the vibrational energy relaxation of the amide I mode in N-methylacetamide, we employed the OPLS all-atom force field to model the solute and the flexible simple-point-charge (SPC) water modeF with doubled hydrogen masses to model the solvent D2O. To investigate the photoinduced heat transfer in photoswitchable peptides, we used the GROMOS96 united atom force field 43al. Additional force field parameters for the azobenzene unit were derived from density functional theory as described in Ref. [32]. We employed a united-atom modeP to describe the DMSO solvent, the SPC modeP to describe water, and the rigid all-atom model of Ref [57] to describe the chloroform solvent. 

Flexible/Polarizable Simple Point Charge Water Model. 

Figure 5.12 Average decay of the overlap term for the TTQ cofactor time in the gas phase and in water. SPCF, flexible simple point charge.

T. I. Mizan, P. E. Savage, andR. M. Ziff,/. Comput. Chem., 17,1757 (1996). Comparison of Rigid and Flexible Simple Point Charge Water Models at Supercritical Conditions. 

Figure 5.1 Basic specifications of a general, systematic force field for ionic liquids, fa Internal consistency anions and cations are parameterised with the same force field functional, with special attention given to the parameterisation of atomic partial point charges and the flexibility fdihedral angles of the ions. The transfer of parameters from different sources is also checked for adequacy ffor instance, the parameters for the chloride ion are taken from molten salt data, not from aqueous solution results fb Transferability force field parameters are valid within the same homologous family ffor instance, when modelling ions with different alkyl side-chain lengths - bottom double arrow) and allow the possibility of ion interchange to yield different ionic liquids ftop double arrows), (c) Compatibility molecular residues and moieties are taken directly from well-established force fields like OPTS FBI. Simple rules are...

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