[gmx-users] Drug moves out of the nanocarrier

[faride badalkhani]

Dear Gromacs users,
I am trying to perform PMF calculations on a nanocarrier-drug system. The
procedure I have performed is as follows:
1) running MD simulation on the unloaded nanocarriers for 30 ns
2) insertion of drug into nanostructure using AutoDock
3) running production MD simulation on the nanocarrier-drug for more 30 ns
4) umbrella sampling and PMF calculations

I have completed this procedure for 5 systems, but for the last one drug
moves out of the nanocarrier after 5 ns, and I do not know how to sole the
problem.

Any comment or suggestion will be greatly appreciated.

Regards,
Farideh