GROMACS development

08/24/2016

11:01 AM GROMACS Bug #2040 (Closed): Ewald 3DC and surface correction forces missing

Hi,
playing around with the 3DC of Yeh and Berkowitz [1] we realised that the energy correction (eq. 10 in [1]) is...

05/27/2014

09:07 AM GROMACS Bug #1501: Wall combined with perturbed energy results in zero interaction for state B

Actually, I should add that the total interaction with the wall is accounted for in the derivative of the perturbed H...

05/14/2014

02:56 PM GROMACS Bug #1501 (Closed): Wall combined with perturbed energy results in zero interaction for state B

For the perturbed energy, the state A is defined as (1-lambda) whereas B is set to
0 and correspondingly the wall in...