[gmx-users] adding to liquids in the simulation box: one is in the right side of the box and the other in the left side

Justin A. Lemkul jalemkul at vt.edu
Mon May 2 18:56:35 CEST 2011

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Maria Hamilton wrote:
> Hi
> I want to build my simulation box as tutorial. However I change 
> "vdwradii.dat" file according to the tutorial liquid 2 mix with liquid 
> 1. What should I do?

So increase the radius of whatever atom types are needed until the solvents 
don't mix.  The tutorial provides a generic workflow for a discrete system; you 
may have to tweak it to suit your needs.


> Thanks
> Maria


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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