Antw: Re: [gmx-users] Hydrogen existence time
Emanuel.Peter at chemie.uni-regensburg.de
Wed Aug 24 15:42:11 CEST 2011
You do not know, what you are doing as I suppose.
I suggested you already to calculate the H-bond correlation time, or the
self-diffusion coefficient of this specific molecule.
>>> "Justin A. Lemkul" 24.08.11 15.04 Uhr >>>
aiswarya.pawar at gmail.com wrote:
> Any idea how can I calculate the residence time of water.
There have been recent discussions on this topic, so please check the archive.
The solution is an external program that one of the users provided; there are no
Gromacs tools that will do this.
> ------Original Message------
> From: Justin A. Lemkul
> To: Aiswarya Pawar
> To: Gromacs mail
> ReplyTo: jalemkul at vt.edu
> Subject: Re: [gmx-users] Hydrogen existence time
> Sent: 24 Aug 2011 5:58 PM
> aiswarya.pawar at gmail.com wrote:
>> Dear Justin,
>> So what does the hydrogen bond existence state?
> The length of time for which a given hydrogen bond exists (i.e. satisfies the
> geometrical criteria in the context of some particular partner group).
>> ------Original Message------
>> From: Justin A. Lemkul
>> To: Aiswarya Pawar
>> To: Gromacs mail
>> ReplyTo: jalemkul at vt.edu
>> Subject: Re: [gmx-users] Hydrogen existence time
>> Sent: 24 Aug 2011 5:54 PM
>> aiswarya.pawar at gmail.com wrote:
>>> Dear all,
>>> Does Hydrogen bond existence in a time frame states the residence time of the water molecule?
>> Not necessarily, no.
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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