[AMBER] Applying change to van der Waals for specific pairs of atom

From: Smith, Richard <dicksmit.umich.edu>
Date: Tue, 18 May 2021 16:43:51 -0400


     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

   type = 'RSTAR',
   value1 = 2.0, value2 = 2.0,
   type = 'VDW',
   value1 = 0.5, value2 = 0.5,
   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
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