[gmx-users] van der Walls radius and implicit solvation
per.larsson at sbc.su.se
Tue Jan 11 19:43:11 CET 2011
Currently there is no support in Gromacs for implicit solvation using a united-atom force field.
It is definitely possible though, but you need to consult the literature for values for the radii.
For united-atoms, I guess the hydrogens you mention are the polar hydrogens?
All radii in the current implementation are taken from the literature, in many cases though using Tinker as the primary source.
11 jan 2011 kl. 19.19 skrev Diogo Vila Viçosa:
> I have two questions regarding the generalized born models implemented in GROMACS.
> 1) Is it possible to perform an MD run using implicit solvent with an united-atom force field? If so, how are determined the van der Walls radii for H atoms?
> 2) How are determined the other van der walls radii used in GROMACS?
> Thanks in advance
> Diogo Vila Viçosa
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