Hi, everyone,
My substrate has a conformation change during MD, but the time span of each conformation is so different.
For example, conformation I spans 30ns , conformation II 10 ns , conformation III 2.5 ns, conformation IV 20 ns.
SO How to set interval or the start/end frames when enery calculation in MMPBSY.py? What should I consider first ? The frames each conformation? The time span (may be 2.5 ns) must same ? Or maybe just free to choose calculation frames or time spans (start/end frame), the only thing is that you should keep the conformations in each calculation are stable?
Anyone have good ideas? Thanks for you reply .
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Received on Mon Apr 20 2015 - 02:00:05 PDT
