<![CDATA[Multiwfn forum / Polar/Nonpolar surface area]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=844 Mon, 03 Jul 2023 15:24:32 +0000 FluxBB <![CDATA[Re: Polar/Nonpolar surface area]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3237#p3237 Dear Mostafa,

It is based on my experience, I found this is a meaningful threshold by studying ESP of many representative molecules.

More discussion can be found in my blog article: //www.umsyar.com/518 (written in Chinese)

Best,

Tian

]]> Mon, 03 Jul 2023 15:24:32 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3237#p3237 <![CDATA[Polar/Nonpolar surface area]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3236#p3236 Dear Multiwfn developers,
I've been using the electrostatic potential analysis to calculate the surface areas for some conformations. According to the output, the polar and nonpolar areas are defined based on the absolute value of ESP:

Nonpolar surface area (|ESP| <= 10 kcal/mol):
Polar surface area (|ESP| > 10 kcal/mol):

I'm wondering if this default ESP energy threshold (10 kcal/mol) is based on your experience or the studies in the literature.
Thank you very much.

Best,
Mostafa

]]> Mon, 03 Jul 2023 13:35:20 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3236#p3236