[gmx-users] Deuterium Order Parameter Calculations
sanimr at mail.usf.edu
Wed May 31 01:16:59 CEST 2017
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 on a POPC bilayer 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.
B.S. Chemical Engineering, 2019
Resident Assistant, Castor Hall Engineering Living Learning Community
Co-Founder and Co-President of the Undergraduate Research Society
Research Assistant, Bhethanabotla-Frisina Neural Plasmonics Stimulation
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