[gmx-users] creating representative structures

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Tue Feb 9 19:44:42 CET 2016

Le 08/02/2016 18:23, Shyno Mathew a écrit :
> I have few questions regarding creating representative structures.

Dear Shyno,

For what its worth, I have been playing with gmx cluster settings lately,
and found the "Jarvis-Patrick" method (default parameters) to provide
me more accurate and "independent" snapshots of the  100 ns-long
simulation (150 000 atoms).

The bad news is that it took nearly 5 days to compute, but considering 
the results,
this is really what I was searching for.



Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
http://www.ufip.univ-nantes.fr/ - http://www.steletch.org

More information about the gromacs.org_gmx-users mailing list