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(parent: 3b21eea) | patch
Updated source for Van der Waals radii.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 12 Apr 2013 09:34:32 +0000 (11:34 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 25 Apr 2013 12:37:22 +0000 (14:37 +0200)
commit916e64802d7475ffdd8c2625e056b45219767037
tree11acab8ae35cfab74383050b1c25756f33dcb51dtree | snapshot
parent3b21eeaf225eeb15f4f77c1a95ae592630752743commit | diff
Updated source for Van der Waals radii.

Implemented new Van der Waals radii in atomprop. This may
have an effect on results from gmx sas or editconf and therefore
a message is printed to notify the users of this.
The genbox program is adapted to have an extra option to scale
the Van der Waals radii, in case it is difficult to add extra
atoms. The default value for this option is 0.57 which gives approximately
the same density as old genbox.

Change-Id: Ib5d86a920ae7732ee8a29505449e6d34e3d3980c
share/top/vdwradii.dat diff | blob | history
src/gromacs/gmxana/gmx_genbox.cpp diff | blob | history
src/gromacs/gmxlib/atomprop.c diff | blob | history
src/gromacs/gmxlib/copyrite.c diff | blob | history
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