From owner-chemistry@ccl.net Mon Jun 19 09:39:00 2017
From: "Sergey Sosnin sergey.sosnin]=[skolkovotech.ru" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: COSMO calculation results, how to interpret?
Message-Id: <-52857-170619063059-21590-QX8sqLfQZBv5bQM4YihGxA-*-server.ccl.net>
X-Original-From: "Sergey  Sosnin" <sergey.sosnin{:}skolkovotech.ru>
Date: Mon, 19 Jun 2017 06:30:58 -0400


Sent to CCL by: "Sergey  Sosnin" [sergey.sosnin=-=skolkovotech.ru]
Hi,

My target is to obtain a charged surface of a molecule using COSMO method. From my viewpoint, the results of  COSMO calculations are the surfaces with charges. And polygons are used to represent surface in computer science. But the outputs of Mopac and Molpro don't look like a polygon mesh. 

For example, the output of Mopac:

           SEGMENT DATA: NPS=    1434
 NR. ATOM ELEM.          COORDINATES (X, Y, Z)     COSMO-CHARGE       AREA        SIGMA   POTENTIAL
    1    1    8    1.124331   -0.200736   -0.123380    0.000322    0.055691    0.005774   -0.040056
    2    1    8    0.896929    1.428347    0.330001    0.001065    0.159820    0.006663   -0.048840
    3    1    8    1.743958    0.304266    1.465655    0.000823    0.159820    0.005151   -0.056846
    4    1    8    2.329608    2.004282    1.271520    0.000391    0.159820    0.002448   -0.020262

It looks like, there are only points at the surface of the molecule. But if my assumption is right, what is the "area"?  

In principle, I can do triangulation to get the surface but how I can map the area and charge of each segment to my triangles?