[gmx-users] VDW Cut-off vs Switch with CHARMM force field

Gianluca Interlandi gianluca at u.washington.edu
Sun Aug 25 00:08:29 CEST 2013


I am running explicit solvent simulations with the CHARMM force field 
implemented in gromacs 4.6.3. For VDW I have been using:

rlist    = 1.0
vdw-type = Cut-off
rvdw     = 1.0

in conjunction with PME and rcoulomb=1 for electrostatics.

I wonder whether it would be more accurate to use instead a switching 
function for VDW between 0.8 and 1.0 and a larger rlist:

rlist       = 1.2
vdw-type    = Switch
rvdw_switch = 0.8
rvdw        = 1.0

My question is: does switching between 0.8 and 1.0 generate less artifacts 
than abrupt truncation at 1.0 nm for VDW?



Gianluca Interlandi, PhD gianluca at u.washington.edu

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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