[gmx-users] VDW radious (Gideon)

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 30 22:14:40 CET 2010

גדעון לפידות wrote:
> Hi all,
> General question, what is the significance of the VDW radious in the mdp 
> files? for instance switching from 1.0 to 1.2,
> Thanks,

Cutoff radii are often considered part of the force field and should not be 
changed ad hoc.  Coulombic cutoffs are less sensitive to such effects when using 
PME, but for rvdw, the effects can be dramatic, depending on the system.  For 
instance, lipid bilayer properties can be significantly influenced by altering 
the value of rvdw.  Refer to the primary literature of your force field for an 
appropriate setting, and do not deviate from it unless you can prove there is no 
deleterious effects (or someone else has already published such information).



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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