[gmx-users] Use of -nr for order parameters
jalemkul at vt.edu
Fri Mar 10 02:16:50 CET 2017
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.
> On Wednesday, March 8, 2017 5:31 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 3/8/17 4:46 PM, Wally Davis wrote:
>> 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
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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