[gmx-users] how to position restraint COM of clusters?

[XUEMING TANG]

Thank you, Justin. Your answer saved my time from further searching the web.

On Fri, May 28, 2010 at 1:16 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> XUEMING TANG wrote:
>
>> Hi
>> I noticed a new position restraint com function of Gromacs (Implement new
>> position restraints that restrain particles with respect to the center of
>> mass of a group (e.g. for cluster simulations).) How can I get detailed mdp
>> file set up for this function? Is it a pr.mdp or md.mdp with pull code?
>>
>
> I'm guessing you found that information here?
>
> http://www.gromacs.org/Developer_Zone/Roadmap
>
> http://www.gromacs.org/Developer_Zone/Programming_Guide/Position_Restraints_Development
>
> The "Roadmap" list is a bit outdated, but for the most part, if it doesn't
> say "Done" then it hasn't actually been implemented.  What's shown online is
> basically a to-do list.
>
> -Justin
>
>
>
>> Thanks in advance!
>>
>> Best!
>> Max
>>
>>
> --
> ========================================
>
> 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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