From: yjcoshc (yjcoshc_at_gmail.com)
Date: Tue May 15 2018 - 20:59:09 CDT
Dear NAMD developers,
Recently I have found the dihedral boost potential of accelerated MD
(amd) doesn't affect the real distribution of dihedral angles. After
some debugging the issue disappears if I add "bondedCUDA 0" to the NAMD
configuration file. I have a look at the git commit
e3e849639982dcba9a60c6072c81fdb7cba69759, which offloads the bonded
terms to GPU but misses computing the aMD dihedral force.
Thanks,
Haochuan Chen
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