Peak can be higher, but if it is narrower the total area can still be less. Remember it is an area under the curve. Additionally, that overall system / box density that you are using may be different too, so that will make a difference.
Catch ya, Dr. Dallas Warren Drug Discovery Biology Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. > -----Original Message----- > From: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] On Behalf Of Venkat Reddy > Sent: Monday, 19 August 2013 8:11 PM > To: Discussion list for GROMACS users > Subject: [gmx-users] Coordination number > > Dear Gromacs Users, > > I have a query about the g_rdf utility. I have two different systems of > water with Ionic Liquid 1 and Ionic Liquid 2. When I plot the rdf using > > g_rdf -f x_gro.pdb -s x.pdb -n rdf.ndx -o rdf1.xvg/rdf2.xvg -cn > rdf1_cn.xvg/rdf2_cn.xvg -rdf res_com > > where rdf1/rdf2 is for water distribution around Ionic liquid 1/2, > > the rdf1.xvg clearly shows a higher first peak g(r) than the rdf2.xvg. > Both > also have minima at the same distance. However, the coordination number > at > first minima from rdf1_cn.xvg is lesser than the same from rd2_cn.xvg. > How > is this possible? If the peak is larger, the integration of it should > give > a higher value right? > > Please help. > > > -- > With Best Wishes > Venkat Reddy Chirasani > PhD student > Laboratory of Computational Biophysics > Department of Biotechnology > IIT Madras > Chennai > INDIA-600036 > -- > 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
