[gmx-users] coarse-grained simulation of proteins

XAvier Periole x.periole at rug.nl
Thu Jul 16 15:36:35 CEST 2009

> I'm trying a coarse-grained  simulation  with three beads  
> representing the backbone structure of each residue. However, it's  
> difficult to get the LJ  parameters for -NH- and -CO- . Could anyone  
> possibly know some work on this?
Well, there is no magic parameters for NH or CO for a Coarse-grain  
These would be effective interaction and therefore depend entirely of  
the rest
of the interaction you are using!
You'll have to parameterize them to reproduce data that you think  

It is a very vague answer, sorry, but your question suggests that you  
try some literature on the subject force field parameterization and  

hope this helps.
> Thanks in advance.
> Cristty
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090716/9d4be8c7/attachment.html>

More information about the gromacs.org_gmx-users mailing list