Dear all,
I want to use sander ( Amber 12 ) to calculate the solvation free energy of a protein-ligand comolex. Here is command-line I typed :
sander -O -i pb.in -c x.crd -p x.top -r rest -o pb.out
The input file ( pb.in ) is like this :
---------------------------------------------
&cntrl
nsnb=99999, dec_verbose=0, ipb=2,
ntb=0, cut=999.0, imin=5, igb=10,
/
&pb
istrng=100.0, maxitn=1000,
fillratio=4.0, radiopt=1,
/
--------------------------------------------
The calculation is aborted and the error message ги the last two lines of the output file ) is :
--------------------------------------------
| Flags: MPI
PBSA currently doesn't work with MPI inside SANDER.
---------------------------------------------
What does the error message mean ? How should I modify the input file to successfully conduct the calculation ?
Thanks very much !
-Sun
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Received on Mon Feb 24 2014 - 00:30:03 PST
