[gmx-developers] Spurios warning about no parameters for state B.

Berk Hess hessb at mpip-mainz.mpg.de
Tue Feb 28 11:58:35 CET 2006

Ramon Garcia Fernandez wrote:

> In Gromacs 3.3 (CVS branch release-3-3-patches) I see in the output of 
> grompp
> the following warning:
>  Some parameters specified explicitly in state A, but not B - copying 
> A to B.
> As I am not doing free energy simulations, this warning surprises me. 
> Is it normal, or there might be something wrong in my input files?
> Looking at the source code, this warning is issued when for some 
> interaction type, its entry in the array interaction_type, has a value 
> of nrfpB non-zero. What does this exactly mean?

This means exactly what it says.
The parameters for the A-state topology are copied to the B-state.

But as you are not doing free-energy calculations the B-state is never used
and this message is not of much use.
I have removed it when not doing free-energy stuff.

Thank you for reporting this problem.


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