[gmx-users] vdw radii in g_sas

rajat desikan rajatdesikan at gmail.com
Fri May 9 18:23:34 CEST 2014

Hi All,
In the local copy of vdwradii.dat for g_sas calculations, the vdw radii are
very approximate.

Eg. C = 0.15 nm in vdwradii.dat, whereas ffnonbonded says sigma = 0.367 nm
=> vdwradius=0.185 nm

Is it prudent to replace the values in the local vdwradii.dat with the
vdwradii derived from ffnonbonded values? I would love to hear your


Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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