[gmx-users] How to modify the vdw radii of some atom?

[Justin Lemkul]

On Wed, Mar 20, 2013 at 10:18 AM, fantasticqhl <fantasticqhl at gmail.com>wrote:

> Hi all,
>
> I want to modify the vdw radii of some atoms, but I did not find the file
> that I can edit for this purpose. I checked the file  vdwradii.dat, but I
> did not find the atoms that  I want to modify. Could someone tell me where
> I
> can modify them? Thanks very much!
>
>
The vdwradii.dat file is only used by genbox (and maybe genion, not sure)
for solvation and molecule insertion. The radii of atoms are defined
implicitly using the LJ parameters in the force field. Hacking these values
may have negative consequences for the force field, since all terms are
internally balanced.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)
231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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