Dear All
I am trying to pull my DNA molecule in increments of 1 A0, and then run equilibration for 50ps, then do another pull for 1 A0, then do the 50ps equilibration, and keep doing it until the molecule reaches my target length. My primary purpose is to keep the system in quasi-static condition as much as possible.
So, based upon what I understood, to keep the system in quasi-static during both pullings, and equilibration periods, the equilibration periods between increments along with pulling periods should be larger than the relaxation time of the system.
But I don't know how to calculate the relaxation period of the system? Can anybody help me with that?
Does it have anything to do with correlation time, and the use of IRED vectors, and IRED matrices in cpptraj?
Thanks in advance
Ramin
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Received on Mon Jun 19 2017 - 18:30:02 PDT
