[gmx-users] LIE interaction

[Cesar Lopez]

Dear users gromacs
 
I am running a molecular simuation using a sistem between RNA polymerase and Ryfampicin, well I have cut the polymerase using only the active site where the ryfampicin dock, and then I have used the LIE mthod to calculate the free gibs energy.
 
My question are:
 
Why appear a simbol (nan) nera to the result of G
What does it mean?
sometimes appear numbers ( 22.222 for example), but when you modify the beta and alfa parameters it seems that it reduce the number.
 
Thank in advance 
Cesar 

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