On 3/11/20 2:58 PM, Samantha Rudinsky wrote:
I have followed the lysosome in water tutorial and I would like to know if it is normal that the Cl atoms at some points instantaneously jump. I've attached a graph of their position as a function of time. Is this an artefact or numerical error?
The mailing list does not accept attachments, but likely any kind of sudden jump is a simple PBC issue. Any massive displacement would be accompanied by gigantic forces that would cause mdrun to halt.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
