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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Received on Fri Oct 20 2017 - 10:30:04 PDT
