[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex

Justin Lemkul jalemkul at vt.edu
Thu Mar 15 18:02:40 CET 2018

On 3/14/18 12:19 PM, SHYANTANI MAITI wrote:
> Dear all,
> I have been simulating a protein-protein complex using gromacs for 100ns.
> after the completion of job, I find that the rmsd values have undergone a
> sudden increase after 20ns of the simulation. Is my simulation going wrong
> somewhere? Can protein-protein complexes be simulated in gromacs?
Did you try the suggestion I already provided?




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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