Re: [gmx-users] Re: 1-4 interaction energies in g_energy
Vitaly V. Chaban wrote: Hi, Please suggest why is the reason that 1-4 term is not displayed (to be selected for calculation) in the g_energy utility? I have two kinds of objects (with 25 and 5 atoms) in my system - with "nexcl" equal to 3 and 2. I guess the 1-4 term may not be displayed if there is no 1-4 interactions but in this system they are evidently present. What the problem can be here? Hard to say - we can't see your topologies or even know what your objects are. You may have some manual exclusions or some such. What do you mean saying "manual exclusions"? I have no energy exclusions defined in grompp.mdp. Is there any place to make them? See second para of 5.4 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
[gmx-users] Re: 1-4 interaction energies in g_energy
>> Hi, >> >> Please suggest why is the reason that 1-4 term is not displayed (to be >> selected for calculation) in the g_energy utility? I have two kinds of >> objects (with 25 and 5 atoms) in my system - with "nexcl" equal to 3 >> and 2. I guess the 1-4 term may not be displayed if there is no 1-4 >> interactions but in this system they are evidently present. >> >> What the problem can be here? > > Hard to say - we can't see your topologies or even know what your > objects are. You may have some manual exclusions or some such. > What do you mean saying "manual exclusions"? I have no energy exclusions defined in grompp.mdp. Is there any place to make them? Vitaly -- 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
