[gmx-users] Van der waals types
tomyvanbatis at gmail.com
Wed Apr 11 12:26:37 CEST 2012
I have already checked both sections but I don't understand.. That's why I
am asking for help :-)
On Wed, Apr 11, 2012 at 12:18 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:
> 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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