Hi,
I'm not 100% sure, but I don't think plane-plane angle restraints are
supported by pmemd yet. Try running a short test with sander using the
same input and see if that works.
-Dan
On Mon, Jul 22, 2013 at 12:55 PM, Josep Maria Campanera Alsina
<campaxic.gmail.com> wrote:
> Dear all,
> I didn't succeed to apply a plane-plane angle restraint. I'm using
> CUDA-PMEMD-AMBER12.
>
> The restriction file looks like:
>
> # Angle restraint
> &rst iat= 59, 11, 84, 11, 169, 121, 194, 121, r1=150.0, r2=154.0,
> r3=180.0, r4=180.0, rk2=20.0, rk3=20.0,
> &end
>
> The error says:
> "forrtl: severe (18): too many values for NAMELIST variable, unit 33, file
> RST.groups.v3.dist, line 9, position 30"
>
> Any idea why does not work? any alternative?
>
> All the best,
>
> Campa,
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Mon Jul 22 2013 - 17:00:03 PDT
