Hi all
Sorry for the duplicate post if it happens, from my part it seems as if
something went wrong with the original email...
I just wanted to ask (for certainty) what the unit of the reported
amplitude of ring puckering is by cpptraj? As per definition by Altona &
Sundaralingam in 1972 this should be the 'maximum angle of torsion' so I'd
expect this to be an angle but since the reported values in cpptraj are
only small I suspect this to be in radians. Would someone be so kind to
comment on my suspicion? I checked the manual but it isn't mentioned in
what unit the amplitude is reported.
Is it also the case for the Cremer nomenclature that the amplitude in this
definition is the 'out-of-plane displacement'?
Thanks in advance!
Charles-Alexandre Mattelaer
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Received on Sat Jun 15 2019 - 06:30:03 PDT
