Dear Ray,
I am using AMBER 16 and AMBERTOOLS16.
I have done MD simulations of CNT and eight drug complexes in a single run,
but i want to calculate the binding free energy for CNT and drug 1, CNT and
drug 2, and so on . Initially, I try to mask other drug molecules numbered
2-8 and perform MMPBSA for CNT and drug 1, but i got error. Later, I have
created prmtop and mdcrd files by stripping water and drugs 2-8. Further, I
have performed MMPBSA for CNT and drug 1, it is successfully done with
inaccurate results.
Am i doing something wrong?
Best Regards,
KK
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- application/octet-stream attachment: mmpbsa.in
- application/octet-stream attachment: FINAL.dat
Received on Mon Feb 06 2017 - 13:00:03 PST
