Dear Amber developers,
in the Amber16 advertisement it was stated “Enhanced NMR restraint support” for the GPU version. I have been looking forward to use COMs for angel and dihedral restraints, however, this seems not to be supported yet:
CUDA (GPU): Implementation does not currently support the use of COM simulations for angle or dihedral restraints.
Require iat(3) >= 0.
Could you please indicate whether this is prioritised in future updates or not?
Best regards,
Aasmund Kjendseth
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Received on Thu May 26 2016 - 06:00:03 PDT
