[gmx-users] RE: RE: Doubts over g_lie usage

Thanks for that explanation. I would like to know this with little more detail. What do you mean by RF-0 and which cut-off value are you talking about? Rerunning the trajectory means the whole MD run again? Thanks. -- View this message in context: http://gromacs.5086.n6.nabble.com/Doubts-ove

[gmx-users] RE: RE: Doubts over g_lie usage

PME has a reciprocal component of the energy that cannot be calculated for each individual atom. Hence it can't be assigned to an energy group (at least that is my understanding). I just use RF-0 to rerun the trajectory using a much larger cut off to try and account for the errors that way. At l