Hello all,
I am trying to implement LMOD minimization in AMBER11 and have run into the
following issue:
XMIN ERROR: Status is -4
I've searched the archives and can't find out what that particular error
means.
My input file is as follows:
# For running multi-threaded AMBER on the cluster, using the scheduler
sbset amber11 intel11 mvapich2-testing-pbs-icc11
# low mode md
cat > lmod.in << EOG
for lyA-p lyT 10-mer: initial minimization prior to MD
&cntrl
imin = 1,
maxcyc = 2000,
ntb = 0,
ntmin = 4,
ntpr = 1,
igb = 0,
cut = 12.0,
&end
&ewald
eedmeth = 5
&end
&end
EOG
# low mode md
mpiexec -np 8 sander.MVAPICH -O \
-i lmod.in \
-o 2JOT-3a.lmod.out \
-p 2JOTa.top \
-c 2JOTa.crd \
-r 2JOT-3a.lmod.crd \
</dev/null
Another question: Is it possible to perform an LMOD minimization with NMR
restraints turned on, or does that give non-physical results?
Thanks!
~Sarah
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 11 2011 - 12:00:05 PDT
