Hi Ross,
I was using AMBER14, which may not be updated. I tried AMBER16 just now, and it worked. Thank you for your help!
Best,
Lin
> On Oct 20, 2017, at 1:28 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> Hi Lin,
>
> What version of AMBER are you using here. GPU COM distance restraint support was added to AMBER 14 as of update 10
>
> http://ambermd.org/bugfixes/14.0/update.10 <http://ambermd.org/bugfixes/14.0/update.10>
>
> And is supported by default in AMBER 16.
>
> All the best
> Ross
>
>> On Oct 20, 2017, at 11:12 AM, Lin Song <qxsxmu2010.gmail.com> wrote:
>>
>> Dear all,
>>
>> I want to put a distance restraint between an atom and a center of mass of a molecule. Do you know if AMBER can do this kind of simulation in GPU?
>>
>> I tried using following restraint file, but it gave me error:
>>
>> CUDA (GPU): Implementation does not currently support the use of COM simulations.
>> Require iat(1) >= 0.
>>
>> My restraint file:
>> # restraint
>> &rst iat=-1, 189, r1=0.0, r2=4.6, r3=4.6, r4=100., rk2=8.0, rk3=8.0,igr1=195,196,198,200/
>>
>> Thanks in advance for any help!
>>
>> Best,
>> Lin
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>
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Received on Fri Oct 20 2017 - 12:00:02 PDT
