There were no groups specified in the neutralize.mdp file. I specified the solvent and DNA and it worked.
Thanks. On Sun, Sep 20, 2009 at 2:32 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Gunnar Widtfeldt Reginsson wrote: > >> Hi. I am new to Gromacs and I am following the tutorial on >> http://wwwuser.gwdg.de/~ggroenh/SaoCarlos2008/html/build.html#top<http://wwwuser.gwdg.de/%7Eggroenh/SaoCarlos2008/html/build.html#top> >> >> I have managed to get the DNA into a water box. When I run genbox I use >> the ffamber_tip4p.gro water model. >> When I then run: >> grompp -f neutralize.mdp -c solved.pdb -p topol I get this fatal error: >> where neutralize.mdp is from the website above. >> >> ------------------------------------------------------- >> Program grompp, VERSION 4.0.5 >> Source code file: readir.c, line: 1463 >> >> Fatal error: >> Invalid T coupling input: 0 groups, 2 ref_t values and 2 tau_t values >> ------------------------------------------------------- >> >> >> I have been searching for an explanation to this error but haven't found >> anything. Can somone please help. >> > > Not without seeing the relevant section of your .mdp file, but it looks > like you haven't actually specified any groups to be subject to temperature > coupling. > > -Justin > > Thanks. >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> 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/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 >> > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > _______________________________________________ > 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/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 >
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