[gmx-users] Tutorial #3 : Umbrella Sampling (By Justin Lemkul)

[Justin Lemkul]

On 6/21/16 1:49 AM, amitbehra at chemeng.iisc.ernet.in wrote:
> Hello,
> The summary_distances.dat file contains only one column ( the column for
> COM is missing).
> I am using GROMACS 5.1.2. How to solve this issue.
>

I feel like I've answered this same exact question several times in the last 
week.  Your invocation of gmx distance failed for some reason.  Don't use the 
script.  Run one instance of gmx distance manually and look at the error it 
returns.  Then fix that error.

-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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