[gmx-users] query regarding Fe4S4
Hello I have generated the individual charges of Fe4S4 cluster with Gaussian programm.I have all the interatomic distances and diherdral.I ahve also generated the .top file of the Fe4S4 cluster with the help of mktop pogramm.Can anybody please suggest how do I generated the .itp file for the Fe4S4 cluster.Do I have to do it manually? Isnt there any other way? Subarna Yahoo! recommends that you upgrade to the new and safer Internet Explorer 8. http://downloads.yahoo.com/in/internetexplorer/___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
Re: [gmx-users] query regarding Fe4S4
subarna thakur wrote: Hello I have generated the individual charges of Fe4S4 cluster with Gaussian programm.I have all the interatomic distances and diherdral.I ahve also generated the .top file of the Fe4S4 cluster with the help of mktop pogramm.Can anybody please suggest how do I generated the .itp file for the Fe4S4 cluster.Do I have to do it manually? Isnt there any other way? See http://oldwiki.gromacs.org/index.php/Exotic_Species You will need a lot more information before you can construct a useful topology - by hand or using a tool. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
