Re: [gmx-users] Question about g_bar output

2011-06-29 Thread Justin A. Lemkul
Warren Gallin wrote: Justin, OK, this makes sense to me, and I can do the interconversion of units easily enough outside of the GROMACS tools. Should I file a bug report? No need. I've fixed this in the release-4-5-patches branch so the output will be correct whenever ve

Re: [gmx-users] Question about g_bar output

2011-06-29 Thread Warren Gallin
Justin, OK, this makes sense to me, and I can do the interconversion of units easily enough outside of the GROMACS tools. Should I file a bug report? Warren Gallin On 2011-06-29, at 12:48 PM, Justin A. Lemkul wrote: > > > Warren Gallin wrote: >> Hi, >> I've just run g_b

Re: [gmx-users] Question about g_bar output

2011-06-29 Thread Justin A. Lemkul
Warren Gallin wrote: Hi, I've just run g_bar on data from a simulation, and I am having trouble reconciling the graphical output with the numerical output. The units seem to be inconsistent. In particular the numbers under detailed results are in units of kT, followed by f

[gmx-users] Question about g_bar output

2011-06-29 Thread Warren Gallin
Hi, I've just run g_bar on data from a simulation, and I am having trouble reconciling the graphical output with the numerical output. The units seem to be inconsistent. In particular the numbers under detailed results are in units of kT, followed by final results in kJ/mole (