Dear all,
I am doing a MD simulation of interaction between ionic liquid and cellulose. With assist of tutorial B1, the system is easy to run normally. But I am confused about the value of ntc, in tutorial B1, the author said ntc=2 would constrain the movement of hydrogen atom, and that would not affect the result in simulation B1. But I focus on the interaction between two compounds and the comformation change and hydrogen bonds formed among them. I think the movement of hydrogen atom is very important for me. How can I find a rule or instruction to choose a proper ntc and ntf?
Thanks,
X Sun.
2013-09-14
X Sun
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Received on Sat Sep 14 2013 - 10:00:02 PDT
