CCL: Soft for adding (solvent) molecules around some other system


included in ADF2005 is pdb2adf, which can do just that;
I've also got a rangenconf program to do this, but it's
a bit more involved.

On Nov 11, 2005, at 3:06 PM, Evgeniy Gromov Evgeniy.Gromov|,| wrote:

Sent to CCL by: Evgeniy Gromov [Evgeniy.Gromov()]
Dear All,

Does someone know a soft which allows one to simulate
solvent by explicitly setting up (coordinates of) certain
number of solvent molecules (e.q. water molecules) surrounding
a solute system. For instance I'd like to add say 10 water
molecules around some other system. Is it possible to
do this "automatically" using some soft?

Thanks a lot,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy**

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