[gmx-users] make ghost atom

[Jochen Hub]

Park, Jae Hyun nmn wrote:
>
> Dear all,
>
>  
>
> I would like to change a specific atom into a ghost particle (no 
> interaction with system) after some time (for example, 1ns).
>
> Is there any way to implement it in GROMACS?
>
> If I need change the code, what file do I have to look at?
>
If you want to smoothly switch off the interaction you can use the free 
energy code for that (I would use sd-integrator in that case).

Note sure if that is what you mean though.

Cheers,

Jochen


>  
>
> I would deeply appreciate any comments.
>
> Jae H. Park
>
>  
>
> Jae Hyun Park, Ph.D.
> Physics Division
> Oak Ridge National Laboratory
> P.O. Box 2008, MS-6372
> Oak Ridge, TN 37831
>
> Phone (865) 241-1482
>
> E-mail parkj at ornl.gov
>
>  
>


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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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