[AMBER] Center of mass restraint on GPU?

From: Lin Song <qxsxmu2010.gmail.com>
Date: Fri, 20 Oct 2017 11:12:50 -0400

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!

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Received on Fri Oct 20 2017 - 08:30:02 PDT
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