Hi
Take a look at the link below:
http://archive.ambermd.org/201002/0249.html
HTH,
Dwight
On Wed, Oct 8, 2014 at 11:31 PM, Zachary Davis <Zachary.Davis.newberry.edu>
wrote:
> All,
>
> I am new to the mail list, and I've only dealt with Amber in an
> undergraduate research setting, where I was given all the files and just
> had to look at output.
>
> I am currently trying to get an energy vs. angle plot using Amber12. This
> may not be the most efficient way, and I'm open to suggestions, but this is
> what I saw in some of the tutorials and here on this list.
>
> For a single point, my input, min.in:
>
> &cntrl
> nstlim=3600, cut=999.99, igb=0,
> ntpr=100, ntc=2, ntf=2, tol=0.000001,
> ntb=0, dt=0.002, nmropt=1,
> /
> &wt type='DUMPFREQ', istep1 = 1 /
> &wt type='END' /
> DISANG=TORS.RST
> DUMPAVE=tors_test
>
> Where TORS.RST is
>
> &rst
> iat = 2,1,3,5, nstep1 = 1, nstep2 = 3600,
> ifresid = 0, ifvari = 1, ninc = 0, ir6 = 0,
> r1a = 0, r2a = 30, r3a = 30, r4a = 60,
> rk2a = 5.0, rk3a = 5.0,
> &end
> &rst
> iat(1)=0,
> &end
>
> When I try to run sander:
>
> sander -O -i min.in -o stdout -p coords.prmtop -c coords.inpcrd -r
> coords.restrt
>
> I get an error:
>
> forrt1: severe (168): Program Exception - illegal instruction
>
> Any insight to a better file or possible issues with the command would be
> very much appreciated.
>
> Thanks,
>
> Zachary
>
> Zachary S. Davis
> Visiting Assistant Professor of Chemistry
> Secretary, Western Carolinas Section of the ACS
> 2100 College Street
> Newberry, SC 29108
> Office: (803) 321-5109
> Cell: (864) 525-5391
>
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>
--
T. Dwight McGee Jr.
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Wed Oct 08 2014 - 23:30:02 PDT
