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(parent: 8b00fcf) | patch
Fix gmx density for non-mass calculations
authorErik Lindahl <erik@kth.se>
Mon, 1 Jan 2018 16:53:00 +0000 (17:53 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Mon, 1 Jan 2018 20:49:26 +0000 (21:49 +0100)
commit8a67cc429352f5722f8bede6dcf9426e15d57e29
tree65b780d2091c96c64153a06124a11d69364e7e6etree | snapshot
parent8b00fcfe1d56f6344955005f5b85c7bde2700d44commit | diff
Fix gmx density for non-mass calculations

Implemented fix proposed by Klark Chen and Reid
Van Lehn so that we always use mass and never
charge/electron density to center systems.

Fixes #2230.

Change-Id: Id49741bd44349d43a27b5f20f4e498d2fd4ba1f9
src/gromacs/gmxana/gmx_density.cpp diff | blob | history
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