On Dec 11, 2006, at 10:00 AM, Thomas Goddard wrote:

We have been thinking recently about how to make electrostatics

calculations in Chimera easier. Ideas include a simple Coulomb

calculation, or using APBS which would be included in Chimera.

I am evaluating the speed of a simple Coulombic calculation vs. Poisson-Boltzmann for interactive use. If the PB calculation always takes many minutes for reasonable results then I would probably make the Coulombic calculation available "directly" (i.e. the results made available in that same session as a volume data set or a surface coloring) but allow the PB input (i.e. a PQR file for APBS) to be easily created. Adding these features has become feasible now that Chimera includes charge-assignment capabilities. I'm open to opinions/suggestions about what people would like to see in this regard.

It may be simple to make DelphiController work on Windows since the

only obvious problem I saw was in the command used to invoke Delphi.

That seems like a simple step to try before we include some other

electrostatics calculation. Eric Pettersen is the one who is looking

at electrostatics and maybe he can comment further.