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.pa...@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: jalem...@vt.edu > Subject: Re: [gmx-users] Hydrogen existence time > Sent: 24 Aug 2011 5:58 PM > > > > aiswarya.pa...@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: jalem...@vt.edu >> Subject: Re: [gmx-users] Hydrogen existence time >> Sent: 24 Aug 2011 5:54 PM >> >> >> >> aiswarya.pa...@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 ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists