We have been trying to run GB calculation on a system of multiwalled carbon nanotubes and a drug that we parameterized using antechamber. The minimization ran correctly for these systems, but the heating of each full system would always blow up at step one. We then tried just the parameterized drug with one carbon nanotube in the heating process. This ran for several steps where we were able to see the benzene ring on the drug explode. Our best guess is we are missing some GB parameters for this benzene ring that is causing this failure. How might we go about checking that our Antechamber-parameterized residue has reasonable GB parameters?
Thanks,
Taylor
Taylor Harville
Drake University Class of 2016
Chemistry, Physics, and Mathematics
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Received on Thu Mar 03 2016 - 19:30:03 PST
