Antw: Re: [gmx-users] Hydrogen existence time

[Emanuel Peter]

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.

-Justin

> Aiswarya
> ------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).
> 
> -Justin
> 
>> Thanks
>> ------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
>>
>>
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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