Hi all, I was wondering if there are any simple tools to compute various molecular surface properties, such as electrostatic, polarizability, hydrophobicity, or even HOMO-LUMO, for small organic molecules. I understand Miguel from Jmol project is actively developing the surface feature. Just wanna be ready of the back-end computational tools.
The apbs tool is surely great to compute electrostatic potential; however, it requires charges to be computed a prior, particularly in the case of unknown small molecules. I tried anteamber to compute the charge. Though it works most of the time, it is kind of slow for on-the-fly computation and visualization. Any suggestions? Thanks, Frank
