[gmx-users] shift function for vdwtype and density

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 19 00:33:41 CEST 2009

Yanmei Song wrote:
> Dear All:
> I found when I changed the vdwtype from cut-off to shift, the density of 
> the system decrease significantly.All the other setting in the mdp file 
> remain unchanged. For example the density of TIP5P water drops to 962. 
> Does it mean I can not use the shift for vdwtype?

Maybe not. Check out the paper in which TIP5P was parameterized. The 
greater the extent to which your .mdp conditions differ from those 
conditions, the greater the likelihood that the parameterization is no 
longer valid.


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