[gmx-users] (no subject)

Justin Lemkul jalemkul at vt.edu
Fri Oct 27 16:35:24 CEST 2017

On 10/27/17 5:51 AM, saranya wrote:
> Dear Users,
> I have done a simulation of Aggregated amyloid beta peptide for 100ns. The
> pdb structure choosen for my work is 1IYT, which has several (10) model
> structures, but i have choosen only 4 structure for my simulation. The
> problem is after production, if i check the final .gro files of md instead
> of 4 peptide structure i got only a single peptide structure. What is the
> reason for getting this result?

You can only simulate a single structure at one time. If you chose 4 
structures, presumably you ran 4 different simulations and obtained 4 
different trajectories and final configurations, correct?



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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