Nancy wrote:
Hi All,
I need to determine the RMSD of a small molecule cocrystallized ligand,
against a large number of predicted docked conformations. Please let me
know what is the best method for doing this.
I answered this yesterday:
http://lists.gromacs.org/pipermail/gmx-users/2011-March/059697.html
If there's some reason you can't get that to work, then don't simply re-post the
same original question. Iterative calls to g_rms are quite straightforward to
script.
-Justin
Thank you very much,
Nancy
--
========================================
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
