资 源 简 介
This software generates input files to the PACKMOL application, taking into account the solvent density. Given the molecular weight, solvent density and the dimensions of a cubic box or sphere, the number of molecules in the system may be calculated. An option for the calculation of binary solvent mixtures is also avaible. This option assumes an ideal behavior for the solvent mixture and the additivity of partial solvent volumes.
Moises Dominguez (moises.usach@gmail.com)
Ruben Oñate (darje.at@gmail.com)
Gabriel Nuñez (gabioin@gmail.com)
Facultad de Quimica y Biologia
Universidad de Santiago de Chile
Ingenieria en Bioinformatica
Universidad de Talca
Chile
