[gmx-users] vdW Settings for gmx insert-molecules

tca1 tca1 at rice.edu
Sat Nov 10 00:36:36 CET 2018

Thanks all for your suggestions so far. I believe I've got things more  
or less functional but I want to refine how I'm constructing my  
initial simulation box.

In particular, I'm using a custom coarse-grained system, so I'd like  
to be able to tailor the effective vdW radii for use with  
insert-molecules and solvate commands to accommodate the typically  
larger sizes of the CG sites. However, many of my simulations are on  
clusters or other resources where I can't edit the vdwradii.dat file  
and not all CG particles in my simulation have the same radii, so just  
updating the default radius using the -radius option isn't completely  
satisfactory either.

  Is there a way to tailor these values for each type of CG particle  
without editing the database file, or some other similar workaround to  
this issue?


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