Dear GROMACS users,
I have used g_hbond of version 4.5.2 to analyze number of hydrogen bonds in water. I got the averageĀ number per time frame and number of water oxygen atoms equal to 0.839. When I used g_hbond of version 4.0.7 I got 1.677, which is twice the former value. TIP3P model predicts over 3 hydrogen bonds per one water molecule. I am a bit puzzled. If I multiply the digit from version 4.0.7. by 2 I get the expected number. That is why I supposed that the number of 1.677 means per one water oxygen andĀ per one water molecule means 2x1.677 since two water molecules participate at one hydrogen bond.
However, I do not know yet if my interpretation is correct and how to interpret the number obtained by version 4.5.2.
I would appreciate any help. Thank you in advance.
Greetings
Zuzana
I have used g_hbond of version 4.5.2 to analyze number of hydrogen bonds in water. I got the averageĀ number per time frame and number of water oxygen atoms equal to 0.839. When I used g_hbond of version 4.0.7 I got 1.677, which is twice the former value. TIP3P model predicts over 3 hydrogen bonds per one water molecule. I am a bit puzzled. If I multiply the digit from version 4.0.7. by 2 I get the expected number. That is why I supposed that the number of 1.677 means per one water oxygen andĀ per one water molecule means 2x1.677 since two water molecules participate at one hydrogen bond.
However, I do not know yet if my interpretation is correct and how to interpret the number obtained by version 4.5.2.
I would appreciate any help. Thank you in advance.
Greetings
Zuzana
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