[gmx-users] vdW cutoff

Fabian Casteblanco fabian.casteblanco at gmail.com
Tue Jul 26 23:26:26 CEST 2011


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

Thanks for anyone with knowledge in this area.

Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E:  fabian.casteblanco at gmail.com

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