Re: Antw: Re: [gmx-users] calculate residence time for a protein complex

2011-08-23 Thread aiswarya . pawar
11 12:36:02 To: Reply-To: Discussion list for GROMACS users Subject: Antw: Re: [gmx-users] calculate residence time for a protein complex -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.grom

Re: Antw: Re: [gmx-users] calculate residence time for a protein complex

2011-08-22 Thread aiswarya . pawar
r GROMACS users Subject: Antw: Re: [gmx-users] calculate residence time for a protein complex -- gmx-users mailing listgmx-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

Antw: Re: [gmx-users] calculate residence time for a protein complex

2011-08-22 Thread Emanuel Peter
Hi, You could calculate the number of H-bonds with the option -num . Out of this x,y plot you have the possibility to calculate the correlation time by the H-bond autocorrelation function < Number-of-Hbonds (t), Number-of-Hbonds (t_0) >. This H-bond correlation-time could be equal to the residenc