Dear Amber experts,
I am using the MM-PBSA method in frames of Amber16 and AmberTools 16 software installed on my server to calculate the binding free energy of protein inhibitor to enzyme:
mpirun -np 16 MMPBSA.py.MPI -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp ../com_solv.prmtop -cp ../com_gas.prmtop -rp ../enz_gas.prmtop -lp ../inh_gas.prmtop -y ../7_/*.mdcrd &
where mmpbsa.in file is:
Input file for running PB and GB
&general
startframe=1, endframe=2000, interval=10,
verbose=1,
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
The default temperature used by MM-PBSA package implemented in Amber is 298K. I need to estimate the binding energy at 310K. How to define the needed 310K temperature in the mmpbsa.in file?
Thank you,
Michael
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Received on Thu Feb 01 2018 - 00:30:01 PST
