Previous Thread
Next Thread
Print Thread
How to output charge of atoms during simulation
#38109 10/27/20 09:52 AM
Joined: Nov 2019
Posts: 51
A
Forum Member
OP Online Content
Forum Member
A
Joined: Nov 2019
Posts: 51
Hello Charmm users,

I am simulating a drude system with external electric field. I wonder how to output charges of every atom during simulation when the electric field is on? Or, is a post-analyzing possible by analyzing the dcd file if it contains charge information.


Pull efield command
dyna command
(Show charge command)
pull off

Re: How to output charge of atoms during simulation
Allen_123 #38110 10/27/20 01:31 PM
Joined: Sep 2003
Posts: 4,816
Likes: 2
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,816
Likes: 2
I don't think the charges change in a Drude simulation; the position of the Drude particle changes, but not its charge.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: How to output charge of atoms during simulation
Allen_123 #38111 10/27/20 03:51 PM
Joined: Sep 2003
Posts: 8,541
Likes: 3
rmv Online Content
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 8,541
Likes: 3
You could compute molecular dipoles via post-processing via CORREL


Rick Venable
computational chemist


Moderated by  BRBrooks, lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.012s Queries: 20 (0.007s) Memory: 0.9034 MB (Peak: 0.9788 MB) Data Comp: Off Server Time: 2021-04-15 08:10:28 UTC
Valid HTML 5 and Valid CSS