[AMBER] Torsion Scan

From: Zachary Davis <Zachary.Davis.newberry.edu>
Date: Thu, 9 Oct 2014 03:31:24 +0000


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:

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' /

Where TORS.RST is

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,

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.



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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Received on Wed Oct 08 2014 - 21:00:02 PDT
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