[gmx-users] Van der waals types

[Mark Abraham]

On 11/04/12, Chrisostomos Batistakis <tomyvanbatis at gmail.com> wrote:

> 
> Dear all
> 
> I am looking in the manual but I don't understand...
> 
> When using vdw-type =cut-off in the .mdp file, is the LJ potential only truncated in the cut-off distance rc,  or is it also shifted in order to avoid discontinuity when rij=rc ?
> 
> If no, how can I have a shifted and truncated LJ potential?
> 

 
Please check out the manual. Sections 4.1 and 7.3.11 come to mind.
 
Mark 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120411/a6db96cd/attachment.html>