[gmx-users] tc_grps Justin Tutorial

[Steven Neumann]

Ok, ok ok :) Thank you both!

Steven

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
>> 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
>
> --
> ==============================**==========
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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