[gmx-users] Deuterium Order Parameter Calculations

[Justin Lemkul]

On 5/31/17 11:35 AM, Sanim Rahman wrote:
> Thank you Justin,
> 
> That makes much more sense. I was able to fix the error. I have one more
> question that is out of topic from the original question. Is there a guide
> that informs the user on what index groups should be made for each type of
> analysis? I am also trying to use gmx_potential to do electrostatic
> potential on a membrane solvated in KCl. If I want to do this, what index
> group would I use?
> 

The group(s) you supply to any analysis tool depend on what you want to do. 
Sorry, no one-size-fits all guide exists, nor should it.  Scientific inquiry 
rarely fits into a neat little box.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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