[gmx-users] tc_grps Justin Tutorial

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 2 13:29:23 CET 2011

Steven Neumann wrote:
> Hey Justin and Gmx Users,
> In Justin's tutorial (Protein ligand complex) the mdp files (for NVT and 
> NPT) consists of tc_grps when you specify two groups: Protein_JZR and 
> Water_and_ions:
> tc_grps = Protein_JZ4 Water_and_ions
> In the mdp files it is specified:
> tc-grps     = Protein_JZ4 Water_and_ions    ; two coupling groups - more 
> accurate
> Will this work with " - " instead of "_" ???

One approach would be to try it, you'll get your answer faster than typing the 
email and waiting for a response ;)

grompp ignores the difference between '-' and '_' in the keywords.  I don't know 
about group names, but I suspect it's simpler to just use the names that exist.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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