Please keep the discussions on the list.
Lara Bunte wrote:
Hi Justin
In my pr.mdp file is in the section
; Temperature coupling is on
tc-grps = protein non-protein
Is this the problem? What do I have to write here?
Yes, this is the problem (or at least one source of it). As you've been told a
few times, the names of groups specified in the .mdp file must either be a
default group that Gromacs knows how to generate:
http://www.gromacs.org/Documentation/Terminology/Default_Index_Groups
...or one that you create yourself in the .ndx file.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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