[AMBER] Amber16: COM's in GPU version

From: Åsmund Røhr Kjendseth <asmund.rohr.nmbu.no>
Date: Thu, 26 May 2016 12:50:52 +0000

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
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