I'm running Amber 10 and I've used the do_debugf=1, dumpfrc=1,
to make sander create the forcedump.dat.
I'm using the following input file:
cat << EOF > min.in
minimization
&cntrl
imin = 1, maxcyc = 0,
irest = 0, ntx = 1,
ntb = 0, ntp = 0,
ntpr = 100,
nsnb = 10,
cut = 10.0,
lastist = 10000000,
igb = 1,
&end
&debugf
do_debugf=1, dumpfrc=1,
&end
EOF
I'm using mutate.pl to change a residue. I expected that the forces
on the atoms in this residue would change before and after
minimization.
I tried changing maxcyc=0 to maxcyc=1000, but they were still the
same. I also tried minimizing the protein and then running the debug
script to dump the forces. In all three cases, I got the same
results.
Does anyone know what's going on?
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Received on Wed Sep 02 2009 - 23:07:48 PDT
