Generating sigma profiles from COSMO calculations

Just Got Here

12:34:18 AM PDT - Sat, Apr 5th 2014
Dear all, I am new to NW Chem. I just performed COSMO calculations on some molecules which gave me an output file "cosmo.xyzq". I wanted to know how to use the ".xyzq" file extension type to generate sigma profiles and cosmo volume. Looking forward to your earliest replies as I am working on my university project which is due soon. Thank you

Forum Regular

1:24:48 PM PDT - Tue, Apr 8th 2014
Hi, The file cosmo.xyz simply contains the positions of the COSMO surface charges and the charges themselves. This is insufficient information to calculate the COSMO volume. The reason is that when two atomic spheres intersect the charges in the intersection region are deleted. So you have no information where they were supposed to be. Another piece of information you need is that you need to know what atom a particular point belongs to. This file does not contain that information either (although that information is stored but only on the runtime database in "cosmo:efciat"). Essentially, to make what you want to do work some changes to the code are needed. We currently have a collaboration looking into that but the code is not currently available. Huub