Hi, I'm performing Grid Inhomogeneous Solvation Theory (GIST)
calculations with cpptraj, of small organic compounds in water.
I followed the instructions in the GIST tutorial and performed a
restrained MD to then analyse with GIST.
http://ambermd.org/tutorials/advanced/tutorial25/
Although most of the calculations succeed, I'm getting "nan" (not a
number) in the "Total unreferenced water-water energy of the grid: Eww"
term. Checking the .dx files, this arises from the gist-Eww-dens.dx file
containing all nan in the output.
Was wondering why this might be the case, and if you could point out to
any suggestions to fix this problem.
Thanks for your help,
Bruno
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Received on Tue Dec 06 2016 - 07:00:02 PST
