When doing the following command from the DNA tutorial:
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$ sander -O -i min_ntr.in -o min_ntr.out -c polyAT.inpcrd -p polyAT.prmtop -r
min_ntr.restrt -ref polyAT.inpcrd &
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I get the following error message:
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****** FORTRAN RUN-TIME SYSTEM ******
Error 1092: variable not in NAMELIST group
Location: the READ statement at line 735 of "_mdread_.f"
Unit: 5
File: min_ntr.in
[1]+ Abort sander -O -i min_ntr.in -o min_ntr.out -c
polyAT.inpcrd -p polyAT.prmtop -r min_ntr.restrt -ref polyAT.inpcrd
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This is the input file:
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Initial minimization w/ position restraints on DNA, 9.0 cut
&cntrl
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
ntf = 1, ntb = 1,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 1,
imin = 1,
maxcyc = 1000,
ncyc = 5000,
ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
ndfmin = 0, ntcm = 0, nscm = 0,
init = 3, t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 300.0,
ig = 71277, heat = 0.0,
ntt = 0,
tautp = 0.2, tauts = 0.2,
vlimit = 20.0,
ntc = 1, tol = 0.0005,
&end
Hold the DNA fixed
500.0
RES 1 20
END
END
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So what's wrong?
-Joel
Received on Wed Aug 28 2002 - 16:19:48 PDT
