Ross, does the pmemd code need to be changed so that angular and torsional
COM restraints can be used with pmemd.CUDA or any file under
$AMBERHOME/src/pmemd/src/cuda requires modification, too?
Ilyas Yildirim, Ph.D.
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On Thu, 26 May 2016, Ross Walker wrote:
> If grant funding becomes available to support me doing this then yes. Otherwise no.
>
>> On May 26, 2016, at 5:50 AM, Åsmund Røhr Kjendseth <asmund.rohr.nmbu.no> wrote:
>>
>> 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 - 10:30:02 PDT
