Dear all,
I calculate the decomposition energy of some residues in a protein complex.
Now I want to mutate these residues one at a time as well as mutate
multiple resides at the same time so that I could study the change in
decomposition energy due to mutation.
What would be the best way to approach such calculations? Can I simply take
the wild type complex..................mutate as desired
..................create new topology files using tleap and then use those
to calculate new decomposition energy? I was not sure on this because based
on the command the coordinate file (.mdcrd) is from the wild type.
May be I am just over thinking but any insights would be very helpful.
$AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -do
FINAL_DECOMP_MMPBSA.dat -sp ras-raf_solvated.prmtop -cp ras-raf.prmtop -rp
ras.prmtop -lp raf.prmtop -y *.mdcrd
Sincerely,
Jag
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Received on Fri Apr 22 2016 - 10:00:05 PDT
