[gmx-users] langevin dynamics

Syma Khalid syma.khalid at bioch.ox.ac.uk
Tue Oct 30 17:55:59 CET 2007

Dear all,


I was wondering if someone could offer some advice?

I would like to run an atomistic langevin dynamics simulation (as I don't
want to include water explicitly). If I add the appropriate langevin
dynamics options in the mdp file, then is there any reason why I shouldn't
use explicit counter ions (unfortunately my protein has an overall charge)?


Obviously I would use periodic boundary conditions so the ions don't wander


Many thanks in advance for your suggestions/comments,





Dr Syma Khalid
RCUK Fellow (Chemical Biology)             
School of Chemistry
University of Southampton      
Southampton      phone: (0)2380-594176
SO17 1BJ          email: S.Khalid at soton.ac.uk                          


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071030/3be89f4e/attachment.html>

More information about the gromacs.org_gmx-users mailing list