[gmx-developers] Single Point Energy Calculation

[XAvier Periole]

I think the best is to call mdrun using nstep = 0

On Jul 14, 2009, at 6:10 PM, Ilya Chorny wrote:

> Hi,
>
> I want to write an analysis script that calculates a single point  
> energy without invoking mdrun. Since, the tpr file contains all the  
> FF and topology information, is there a function that I can pass the  
> TPR information to that will return the total PE of the system?
>
> Thanks,
>
> Ilya
>
>
> -- 
> Ilya Chorny Ph.D.
>
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