AGOA

I would like to announce the version 1.0 of AGOA program, that can be used to vizualize ESP surfaces (agoa_esp) and to explore the Potential Energy Surface for generating hydrated structures of a given substrate (agoa).

For ESP vizualization, agoa_esp is already available and is used with the RasMol program and the Gaussian9x "cube" file, generating images of the full 3D-grid around the substrate, in contrast to the traditional vizualization programs/methods, that usually uses isosurface procedures.

The agoa version, used to generate the hydrated structures, is being finished and should be available in a few days, together with a manuscript that is in preparation.

The agoa_esp program, built for several machines/systems, will be provided with the instructions and some examples upon request by my e-mail. In Portuguese, "AGOA" means "to water".

Marcelo Zaldini Hernandes