[gmx-users] Van der waals types

Mark Abraham mark.abraham at anu.edu.au
Wed Apr 11 12:18:02 CEST 2012

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.
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