<html><head><meta http-equiv=Content-Type content="text/html; charset=Windows-1252"><META name="Author" content="Novell GroupWise WebAccess"></head><body style='font-family: Tahoma, sans-serif; font-size: 13px; '>You do not know, what you are doing as I suppose.<br>I suggested you already to calculate the H-bond correlation time, or the <br>self-diffusion coefficient of this specific molecule.<br><br>>>> "Justin A. Lemkul" <jalemkul@vt.edu> 24.08.11 15.04 Uhr >>><br><br><br>aiswarya.pawar@gmail.com wrote:<br>> Any idea how can I calculate the residence time of water.<br>> <br><br>There have been recent discussions on this topic, so please check the archive. <br>The solution is an external program that one of the users provided; there are no <br>Gromacs tools that will do this.<br><br>-Justin<br><br>> Aiswarya<br>> ------Original Message------<br>> From: Justin A. Lemkul<br>> To: Aiswarya Pawar<br>> To: Gromacs mail<br>> ReplyTo: jalemkul@vt.edu<br>> Subject: Re: [gmx-users] Hydrogen existence time<br>> Sent: 24 Aug 2011 5:58 PM<br>> <br>> <br>> <br>> aiswarya.pawar@gmail.com wrote:<br>>> Dear Justin,<br>>><br>>> So what does the hydrogen bond existence state?<br>>><br>> <br>> The length of time for which a given hydrogen bond exists (i.e. satisfies the <br>> geometrical criteria in the context of some particular partner group).<br>> <br>> -Justin<br>> <br>>> Thanks<br>>> ------Original Message------<br>>> From: Justin A. Lemkul<br>>> To: Aiswarya Pawar<br>>> To: Gromacs mail<br>>> ReplyTo: jalemkul@vt.edu<br>>> Subject: Re: [gmx-users] Hydrogen existence time<br>>> Sent: 24 Aug 2011 5:54 PM<br>>><br>>><br>>><br>>> aiswarya.pawar@gmail.com wrote:<br>>>> Dear all,<br>>>><br>>>> Does Hydrogen bond existence in a time frame states the residence time of the water molecule?<br>>>><br>>> Not necessarily, no.<br>>><br>>> -Justin<br>>><br>>><br>> <br><br>-- <br>========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]vt.edu | (540) 231-9080<br>http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br><br>========================================<br>-- <br>gmx-users mailing list gmx-users@gromacs.org<br>http://lists.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br></body></html>