Dear Amber community:
I am attempting to run a GB simulation with NMR distance restraints
between two pairs of atoms and additional restraints on another group of
atoms. For my template, I have tried to use the Amber tutorial .AMBER
Refinement of a DNA Duplex. and the advice for combining the two types of
restraint in
http://amber.scripps.edu/Questions/mail/8.html.
I am using Amber8 compiled with Portland group compilers. Prior to adding
the nmr restraints, I was able to get the job to run successfully with
just the other restraints.
The job now terminates with the following error message:
Warning: Error opening "Old" file from subroutine OPNMRG
File = DIST
My md.in and DISANG files are appended.
I would appreciate it if anyone sees what I am doing wrong.
Thanks,
Ed Pate
My md.in file follows:
&cntrl
ntc=2,
ntf=2,
cut=20.0,
igb=2,
saltcon=0.2,
gbsa=1,
ntpr=5,
nstlim=100,
dt=0.002,
ntt=1,
tempi=300.0,
temp0=300.,
tautp=2.0,
ntx=1,
irest=0,
ntb=0,
ntwx=2500,
ntwr=1000
nscm=1000,
nrespa=2,
ntr=1,
nmropt=1,
&end
&wt
type='END',
&end
LISTOUT=POUT
DISANG=DIST
restrain the following
1.0
RES 1 1
RES 3 7
RES 18 43
RES 45 85
RES 91 100
END
END
My DISANG file follows:
&rst
ixpk=0, nxpk =0, iat=11899, 1825, r1= 6.6,r2=7.6,r3=8.3,r4=8.8,
rk2=0. rk3=32.,irg6=1, ialtd=0,
&end
&rst
ixpk=0, nxpk=0, iat=11926, 2911, r1=3.76 , r2=4.76, r3=5.46, r4=5.96,
rk2=0., rk3=32., irg6=1, ialtd=0,
&end
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Received on Wed Jan 24 2007 - 06:07:26 PST
