[gmx-users] gmx sasa

Eric Smoll ericsmoll at gmail.com
Sun Jan 31 20:24:45 CET 2016


Hello Gromacs Users,

"gmx sasa" in Gromacs 5.0.6 returns a message stating that all atom radii
are obtained from the following reference:

"A. Bondi, van der Waals Volumes and Radii, J.
Phys. Chem. 68 (1964) pp. 441-451"

Can the user still control the radii used by editing a local copy of the
share/gromacs/topvdwradii.dat file?

Best,
Eric


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