VMD-L Mailing List

From: Ropon-Palacios G. (groponp_at_gmail.com)
Date: Mon Aug 23 2021 - 21:08:19 CDT

Dear users,

 

I am trying to simulate a membrane protein system where it has a concentration difference on one side as well as the other, similar to the work of Professor JC Gumbart “Molecular dynamics simulations of membrane proteins under asymmetric ionic concentrations”

 

My question is, how do I ionize or how do I place the ions on both sides with a difference in concentration? Could you please share a script to do this?.

 

Best,

 

Geo.

 

  

--
Ropón-Palacios G. BSc., MSc. 
Computational biophysicist, 
Associate Research, 
Laboratorio de Modelagem Computacional, 
Departamento de Ciências Exatas, 
Universidad Federal de Alfenas, Minas Gerais, Brasil. 
Phone: +51 935 055240. 
E-mail: groponp_at_gmail.com.