[gmx-users] Non Periodic Coordinate File
ANAND AMITKUMAR Dharia
adharia at berkeley.edu
Fri Aug 21 00:02:45 CEST 2015
Wow, thank you so much, don't know how I didn't realize this.
On Thu, Aug 20, 2015 at 3:01 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 8/20/15 5:59 PM, ANAND AMITKUMAR Dharia wrote:
>> I was wondering if it was possible to create a non-periodic coordinate
>> using trjconv or some other gromacs program on a trajectory file. I would
>> like to use coordinate data to calculate displacement in order to compute
>> crosscorrelation between molecules, however, with the jumps in the
>> coordinate file, there is no meaningful result. I understand I can use the
>> -ur pbc mol command, but this just makes the molecule whole before
>> across the screen. Any input would be helpful.
> trjconv -pbc nojump
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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