Den 2018-06-15 kl. 07:39, skrev Dilip.H.N:
Sir,
I have done the simulation of amino-acid+water+cosolvents in GROMACS and
now i want to calculate the HB auto-correlation functions.In GROMACS
there is only intermittent HB and not Continuous HB. And hence i am
trying with MDAnalysis which is a python module but in vain.
I have read your paper entitled "Thermodynamics of Hydrogen Bonding in
Hydrophilic and Hydrophobic Media" and is really a good paper sir.
I want to know how did how to calculate the HB Auto-correlation
functions there.
Which programming language did you use for the code, sir? If possible
can u share the code or help me here sir..
Any suggestions are highly appreciated sir.
Thank you.
You can do the continuous version with gmx hbond -life as well, but as
we argue in the paper, the non-continuous version is more meaningful,
since the continuous version depends on the frequency of saving the
trajectory.
Please ask further questions on the gmx-users mailing list.
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With Best Regards,
Dilip.H.N
PhD Student.
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06/15/18, 11:09:42 AM
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