[gmx-developers] regd do_fnbf() non bonded interaction calculation

Erik Lindahl lindahl at csb.stanford.edu
Wed Feb 4 16:57:04 CET 2004

On Feb 4, 2004, at 4:22 PM, Anjan Raghunathan wrote:

> Hi,
>    Thanks for the suggestion.Will go with it.
>  One more Q...
> Suppose I need to change the particle itself that is being simulated 
> during the run of the simulation.
> For example, suppose potassium is being simulated in a fluid and after 
> a particular time or region I'd like to make it some other particle 
> say sodium.(Though this is artificial I really would like to know if 
> this procedure is possible).
>    So basically, how can I change the LJ parameters and the charge of 
> the particle inside the code in GROMACS?

That's usually done with "Free Energy" runs, i.e. you gradually change 
the type of one or several atoms during the run. It's fairly 
straightforward - you can find several examples by searching the list 
archives, or check the manual for details.



More information about the gromacs.org_gmx-developers mailing list