Hello all,
I was running a simple single-point energy calculation on a methane molecule
using GB implicit solvent to understand the solvation of small molecules. I
found that the surface area contribution to the energy (ESURF) was 0
according to the outputs. This was not the case for larger molecules such as
ethane. What is the cause of this result and is it intentional?
Sander was called with the following command and I have attached the
corresponding inputs and generated outputs.
*$AMBERHOME/exe/sander -O -i min.in -o min.out -c small1.inpcrd -p
small1.prmtop -r min.rst -inf mdinfo1*
*
*
Many thanks,
Christoph Klein
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Received on Wed Jun 15 2011 - 13:00:03 PDT
