[gmx-users] tc_grps Justin Tutorial
s.neumann08 at gmail.com
Wed Nov 2 13:38:57 CET 2011
Ok, ok ok :) Thank you both!
On Wed, Nov 2, 2011 at 12:29 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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
>> 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
>> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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