The documentation for ptraj states that order parameters can be calculated
from an MD trajectory, but doesn't go into details. I would like to compare
my MD results with NMR based order parameters. I have removed solvent from
my trajectory, imaged it, and superimposed all frames to remove rotation and
translation. How can I now compute the order parameters for specific C-H
vectors?
.-. .-. .-. .-. .------------------------. .-. .-. .-. .-.
/|||X|||\ /|||X|||\ / Jake Isaacs \ /|||X|||\ /|||X|||\
X|||/ \|||X|||/ \|||X Department of Molecular X|||/ \|||X|||/ \|||X
`-' `-' `-' `-' \ & Cellular Biochemistry / `-' `-' `-' `-'
.-. .-. .-. .-. / University of Kentucky \ .-. .-. .-. .-.
X|||\ /|||X|||\ /|||X 800 Rose St. X|||\ /|||X|||\ /|||X
\|||X|||/ \|||X|||/ \ Lexington, KY 40536-0084 / \|||X|||/ \|||X|||/
`-' `-' `-' `-' `------------------------' `-' `-' `-' `-'
Received on Mon Aug 27 2001 - 07:45:58 PDT
