Hello, I am quite confused on whether it is better to use a standard cut-off scheme for vdW interactions or if its better to use a switch or shift function for this. I am doing a free energy calculation on the solvation of a drug molecule in a solvent (on CHARMM ff) so I want to be as accurate as possible. The CHARMM paper does state that they use some type of switch function between 10 A and 12 A but I'm confused on the difference between 'Switch' and 'Shift'. I ran the solvents alone using these different types and it seems to give similar results. Is this a major decision to getting accurate free energy calculations? Will using standard 14 A cutoffs with DispersionCorrection=EnerPres be enough?
Thanks for anyone with knowledge in this area. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: [email protected] -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
