[gmx-users] Van der waals types

[Chrisostomos Batistakis]

Dear Mark

Many thanks for your responces.

Yes, of course I have seen that. But what I am asking is if when using *
vdw-type=cut-off*  the potential is shifted acoording to the following
equation:

VLJ=V(r)-V(rc) for r<rc

Regards, Chrysostomos

On Wed, Apr 11, 2012 at 1:01 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:

>
>
> On 11/04/12, *Chrisostomos Batistakis *<tomyvanbatis at gmail.com> wrote:
>
> Dear Mark
>
> I have already checked both sections but I don't understand.. That's why I
> am asking for help :-)
>
>
> Then you'll have seen that by construction the shifted potential is zero
> above the cutoff. The question of truncation does not arise.
>
> Mark
>
>
>  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.
>>
>> Mark
>>
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>
>
>
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