[gmx-users] Editconf module and manual editing

[Justin Lemkul]

On 10/7/16 3:02 PM, Thejus Kartha wrote:
> Hello there!
> Can you tell me what the difference between using the editconf command with a -box option to change my box dimensions and manually opening the .gro file and editing the box vectors at the bottom?

The use of -box automatically centers the coordinates in the box.  That doesn't 
happen if you just toy with the vectors manually.  There's other trouble you can 
get into by doing that, but it's rare that you'd run into it.

-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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