[gmx-users] Lumping different molecule types together as "rest"

[Justin Lemkul]

On 3/25/15 6:52 PM, Stella Nickerson wrote:
> I'm simulating a system with four different types of molecules. When I try
> to look at the energies between different types of molecules, it only lists
> two of the types, and lumps the other two together as "rest." As in
> "BMI-rest." Why is this happening?
>

How did you define your energygrps in the .mdp?  Anything not listed as a group 
will be combined into "rest."

-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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