Hello Krish-- > > I am interested in refining a structure of a small protein DMSO > using the implicit solvent approach. First of all, will it be a > valid approach to adopt the examples shown in the tutorial > section. In that case, how would one adjust the dielectric constant > for DMSO? Thanks for the help. >
That's an interesting question to which I don't have an immediate answer. Certainly, different parameters would be needed to model DMSO. The question is do those parameters already exist. You might try googling EEF1 and DMSO. After a very brief search I came up empty. Anyone who knows of implicit solvent models used with non-water solvent might speak up. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
