Kavyashree M wrote:
Dear Sir,
g_mindist analysis showed the violation of minimum image convention, it
was violated over a short period of time and then it came back to normal.
I attach the plot herewith. Should this data be discarded or any useful
information
can be obtained.
You've got a considerable number of data points wherein the periodic image
distance is less than the longest cutoff, so I don't think you can simply shrug
this off. The data were influenced by spurious interactions. Watch the
trajectory, see what's happening during this period, and accommodate for such
events in a new simulation based on what you learn.
-Justin
Thank you
With Regards
M. Kavyashree
------------------------------------------------------------------------
------------------------------------------------------------------------
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
