Re: [gmx-users] radial distribution function of fullerene COM and O of water
On Dec 29, 2013 8:51 PM, mali 18crow...@gmail.com wrote: Hi friends Have performed simulation of fullerene and water molecules and calculated free energy of solvation. Now want to calculate the radial distribution function of fullerene COM and O of water molecules. Could you please help how to perform it. Thanks in advance Mali -- View this message in context: http://gromacs.5086.x6.nabble.com/radial-distribution-function-of-fullerene-COM-and-O-of-water-tp5013563.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] radial distribution function of fullerene COM and O of water
first run make_ndx to make an index file of water O atom. Next run g_rdf with -com option. this will give you the R.D.F of com of c60 and water O atom. On Mon, Dec 30, 2013 at 10:43 PM, Pratiti Bhadra pratiti.bha...@gmail.comwrote: On Dec 29, 2013 8:51 PM, mali 18crow...@gmail.com wrote: Hi friends Have performed simulation of fullerene and water molecules and calculated free energy of solvation. Now want to calculate the radial distribution function of fullerene COM and O of water molecules. Could you please help how to perform it. Thanks in advance Mali -- View this message in context: http://gromacs.5086.x6.nabble.com/radial-distribution-function-of-fullerene-COM-and-O-of-water-tp5013563.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Abhijit kayal Research Scholar Theoretical Chemistry IIT Kanpur -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] radial distribution function of fullerene COM and O of water
Hi friends Have performed simulation of fullerene and water molecules and calculated free energy of solvation. Now want to calculate the radial distribution function of fullerene COM and O of water molecules. Could you please help how to perform it. Thanks in advance Mali -- View this message in context: http://gromacs.5086.x6.nabble.com/radial-distribution-function-of-fullerene-COM-and-O-of-water-tp5013563.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
