[gmx-users] Order Parameter for HII phase
ramezanpour.mohsen at gmail.com
Thu Feb 16 23:13:13 CET 2017
Dear Gromacs users,
I am interested in calculation of order parameter of lipids in a HII phase.
I am not sure about the correct command to use. Which one of the following
should I use to be able to compare my data with deutirated NMR experiments?
1) gmx order -f md.xtc -n index.ndx -s md.tpr -o order.xvg -od
deuter.xvg -d z -szonly
2) gmx order -f md.xtc -n index.ndx -s md.tpr -o order.xvg -od
deuter.xvg -d z
(In this case, there are four columns of data (x, y, z for each carbon
The column 3 seems to be the same with when we include -szonly)
or anything else?
Corresponding available experimental data, I assume the second command
should be correct in my case . However, I am not sure x or y or what to use
Cylinders in HII phase are parallel to the Z axis in my system.
Many thanks in advance for your comments
*Rewards work better than punishment ...*
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