First of all, thanks Daniel Roe very much.
Actually the cpptraj input lines provided by Daniel Roe works very well.
In addition, if one like, the matplotlib may also plot a very beautifull aMD "free energy"plot for you.
I hope that these cpptraj input lines can be added to the formal Amber tutorials-A22 sections 3, these can help others to understand the aMD quickly.
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Received on Tue Jan 06 2015 - 17:00:03 PST
