[gmx-users] Deuterium Order Parameter Analysis

Sanim Rahman sanimr at mail.usf.edu
Tue May 30 21:21:18 CEST 2017

Hello everyone,

I have a question about calculating Deuterium Order Parameters using
g_order. Is it common to get unrealistic values for Scd if you have not run
the simulation long enough (over 25 ns?)? I ran the calculations after
equilibration just to experiment with the command and I received "NaN"
values for two of my carbons for my calculations on Sn1.

I will truly appreciate your response and assistance.


Sanim Rahman

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