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

2013-07-09 Thread Justin Lemkul
On 7/8/13 4:27 PM, mike.ne...@stud.uni-due.de wrote: Dear Gromacs People, I want to calculate free energy differences between two states A and B using g_BAR. For this I read many papers concerning the overlap between neighboring sample windows (Delta H) but I am still wondering about the foll

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

2013-07-08 Thread mike . nemec
Dear Gromacs People, I want to calculate free energy differences between two states A and B using g_BAR. For this I read many papers concerning the overlap between neighboring sample windows (Delta H) but I am still wondering about the following issue: I know, that there has to be an adequate ov