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

[Justin A. Lemkul]

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The "Roadmap" list is a bit outdated, but for the most part, if it doesn't say 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
> 

-- 
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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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