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(parent: 368b446) | patch
Fix genion charge summation accuracy
authorBerk Hess <hess@kth.se>
Fri, 10 Nov 2017 09:16:27 +0000 (10:16 +0100)
committerBerk Hess <hess@kth.se>
Fri, 10 Nov 2017 09:16:27 +0000 (10:16 +0100)
commitc7d68ac54b1e22f6072a2d34c68c49ec011d88fc
tree1011735b2eaa43e097034cae4d9ab7b7e8d0ecd1tree | snapshot
parent368b44635d6b539a20bba6b54803849bce4fc1c6commit | diff
Fix genion charge summation accuracy

genion accumulated the charge is a float, which could cause
underestimation of the net charge for highly charged systems.

Fixes #2290

Change-Id: I22db5284e492f58dcdba99785cd904042d7aab7f
src/gromacs/gmxana/gmx_genion.cpp diff | blob | history
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