[gmx-users] LIE interaction
inmuno_cl at yahoo.com
Sat Feb 19 18:49:08 CET 2005
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
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users