Hello Sir, I have been using the new tool "gmx gangle". My actual intention is to calculate the orientation between any two same molecules (say cholesterol) throughout the trajectory and there are 40 cholesterol molecules. But I couldn't calculate it. I am getting "0" as output. My command is: gmx gangle -f traj_noPBC.xtc -s topol.tpr -n -g1 vector -g2 vector -group1 'resname CHOL and name R5 R0' -group2 'resname CHOL and name R5 R0' -oav -oall -oh
On Mon, Sep 23, 2013 at 11:19 PM, Teemu Murtola <teemu.murt...@gmail.com>wrote: > Hi, > > On Thu, Sep 19, 2013 at 7:19 PM, Venkat Reddy <venkat...@gmail.com> wrote: > > > @Teemu Murtola: Are there any modifications to the other gmx tools? (eg: > > rdf calculation with dynamic selection...etc). I am trying to explore the > > new version. > > > > Unfortunately, there are currently very few tools using the new mechanisms. > http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0 lists > most of the changes: in practice, there's 'gmx distance' as a more flexible > alternative to computing distances, and g_select (now 'gmx select') has > gotten a few extra output options. There's also at least one new tool, 'gmx > freevolume'. > > Best regards, > Teemu > -- > 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 > -- 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
