RE: [gmx-users] Re: Re: Re: Re: Which/What is the adequate overlap

Hi, >-- Do I understand it right, that for instance (consider lambda step = 0.5) ONLY N(+Delta H(lambda=0) | lambda=0.5) AND N(-Delta H(lambda=0.5) | lambda=0) has to overlap, and then N(+Delta H(lambda=0.5) | lambda=1) AND N(-Delta H(lambda=1) | lambda=0.5) has to

RE: [gmx-users] Re: Re: Which/What is the adequate overlap using g_BAR

Hi Mike, Your confusion might stem from a very simple issue. To see the overlap of the forward and backward distributions, you have to plot N(+Delta H(lambda=x) | lambda=y) and N(-Delta H(lambda=y) | lambda=x). That is, you have to plot the histogram for the negative of the energy difference