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
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
