CHARMm databases

Figure 10 Number of publications per year in the CJACS file mentioning CHARMM, AMBER, GROMOS, ECEPP, or OPLS. The academic version of CHARMM has the last M in uppercase, whereas the spelling CHARMm is used by MSI. Database searching is not case sensitive hence the developer s name was used as part of some of the queries. The search queries for each curve were (1) charmm and (simulation or modeling) and karplus, (2) amber and (simulation or modeling) and kollman (3) biomos or gromos, (4) ecepp, and (5) opls.

Force fields for [BMIM][PF6] that explicitly treat aU hydrogens (all-atom models) were developed soon after this by Margulis et al. [14], and Morrow and Maginn [11], while Stassen and coworkers [83] published a force field for the [EMIM]+ and [BMIM]+ cations paired with tetrachloroaluminate and tetrafluoroborate anions. The force fields aU have similar functional forms, and parameters were again maiiily developed using literature force field parameters for similar compounds and ab initio calculations of single ions or ion pairs. In these and later studies, repulsion-dispersion parameters were generally adapted from those available from one of three popular force field databases (Amber [114], OPLS [118] and CHARMM [119]). For [BMIM][PF6], the added realism of the all-atom model enabled densities to be predicted vyithin 1% of the experimental value [11]. The first indications of restricted dynamics in these systems were also observed [11,14,15]. 

AMBER A Program for Simulation of Biological and Organic Molecules Biomembranes Modeling Cambridge Structural Database CHARMM The Energy Function and Its Parameterization Comparative Molecular Field... 

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