Author Topic: DCOSMO_RS  (Read 299 times)

martijn

  • Full Member
  • ***
  • Posts: 60
  • Karma: +0/-0
DCOSMO_RS
« on: February 18, 2022, 05:39:18 PM »
Hi,

Am I reading the manual correctly and does one use the default epsilon (epsilon infinity, metallic boundary conditions) for every solvent when running DCOSMO_RS calculations rather than selecting the specific dielectric perimittivity of the specific solvent?

Thanks in advance,

Martijn

diedenho

  • Developers
  • Newbie
  • *
  • Posts: 8
  • Karma: +0/-0
Re: DCOSMO_RS
« Reply #1 on: February 25, 2022, 10:55:38 AM »
Dear Martijn,

the idea is to use the epsilon of the solvent. The pre-defined  potential files (e.g. benzene_25.pot) contain the dielectric constant of the solvent.
It s used in eq. 6 of https://pubs.acs.org/doi/10.1021/jp511158y because the parabolic part of the potential is described well by the COSMO model.

Hope that helps,

Michael

martijn

  • Full Member
  • ***
  • Posts: 60
  • Karma: +0/-0
Re: DCOSMO_RS
« Reply #2 on: February 26, 2022, 01:47:21 AM »
Thanks Michael. That makes sense and is the dielectric permittivity value is in the pot file I don't have to separately define it.

Best,

Martijn