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 - 08:30:02 PDT
