Dear Ambers,
I would ask you for atom selection.
I'm now focusing water molecules within 4 A from a solute.
The atom selection is given as below, under usage of LIE in cpptraj.
lie Lig (:298<:4.0)&:WAT :298&!(.CA,HA,C,N,H,O)
But, I noticed that here is required to specify the reference structure,
Which is not updated for each snapshot.
I'm wondering whether I could update atom selection information
by snapshot, but is it possible in the AmberTools14 or later?
I'm glad if you answer this question.
Thanks in advance,
My best
Ikuo KURISAKI
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Received on Wed Oct 05 2016 - 23:30:02 PDT
