[gmx-users] H-bonds in water + alcohol mixture
nuno.garrido at gmail.com
Thu Nov 19 16:11:47 CET 2009
I'm trying to evaluate the number of H-bonds in a 150 alcohol (TraPPE)
+ 57 water (SPC/E) molecules mixture.
>From rdf analysis I can observe that the most prominent peak is
related to OW-OW group, followed by OW-OH group and finally OH-OH
OW = water oxygen
OH = alcohol oxygen.
>From g_hbond analysis I have calculated (at fixed cutoff = 0.35 nm +
angle = 30º) the following average number of hydrogen bonds per time
Water - Water = 36.53 --> 36.53 / 57 = 0.64 per molecule
Water - Alcohol = 106.13 --> 106.13/207 = 0.513
Alcohol - Alcohol = 96.23 --> 96.23/150 = 0.64
I was expected to observe the same trend in both rdf and number of
H-bonds... Someone has some clue about what I am doing wrong ?
Thanks in advance
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