Hi,
I am trying to change the weight on the vdW terms (RSTAR and VDW)
for a particular set of residues to try and keep them apart in the
simulation. However, I can't find in the manual how to define these
residues. The weight namelist I am using is below, but it appiies it to
the whole system. Is there a mask that will allow me to identify these
residues?
&wt
type = 'RSTAR',
value1 = 2.0, value2 = 2.0,
/
&wt
type = 'VDW',
value1 = 0.5, value2 = 0.5,
/
&wt
type = 'END'
/
Thank you,
Richard Smith
Assistant Research Scientist
Heather Carlson's Lab
University of Michigan
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Received on Tue May 18 2021 - 14:00:02 PDT
