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PostPosted: Tue Oct 18, 2016 6:50 pm 
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Joined: Tue Oct 18, 2016 6:40 pm
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Hi,

I'm trying to get the energy components for a complex using "epdb" keyword. It turns out that, in addition to individual solvation and electrostatic terms, only the sum of VdW and Hbond energy terms is available. As I'm interested in printing them individually, I traced back the changes I need to make, and I see that in the "structs.h" header file, the "energy_component" structure includes these two lines:

Real vdW; // not available for grid-based values
Real Hb; // not available for grid-based values

I wonder what is the reason that they are not available in grid-based values. Was it a decision made at the development time (so I can modify the code to print them out) or is there a scientific reason behind it?

I appreciate any helpful comment,
Mt


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