On 07/05/2012 01:04 PM, SatyaK wrote:
Thanks once again Mark. I am trying to figure out things. Basically, I am
using ReaxFF for my simulations.
Has that been ported to GROMACS? If not, you have that issue to consider
first.
The basic problem I want to address is, to
place OH radicals as close as possible to the DNA and rest with water
molecules in a box.
The same kind of approach is needed - you need a geometric criterion to
split up the waters, etc.
Mark
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