On 3/9/17 2:41 PM, Wally Davis wrote:
My input line is:
gmx order -s test.tpr -f fullTraj.trr -n orderParam.ndx
The index file is formated with 3 groups, one per carbon along the chain of
interest.
The error I get is: "In option nr Required option was not provided, and the default
file 'index' does not exist or is not accessible. The following extensions were tried
to complete the file name: .ndx"
Every example I have seen online does not include an nr option. Any ideas on
what this is or how to get rid of the error?
The index file passed to -nr is only for radial axis calculations, invoked via
the -radial option. This shouldn't be possible with the command given above.
-Justin
On Wednesday, March 8, 2017 5:31 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 3/8/17 4:46 PM, Wally Davis wrote:
Hi,
I'm trying to use the g_order function. I have formated my .ndx file with one
group per carbon and provide this file under the -n input option. However, I
alway get the error that the -nr file is not found. What is the extra .ndx file
I need to provide?
Please provide your full command and all relevant screen output, including the
error.
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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