Previous Thread
Next Thread
Print Thread
Using skipe to compute electric field components?
#37610 08/15/19 08:50 PM
Joined: Sep 2018
Posts: 4
C
ca4930 Offline OP
Forum Member
OP Offline
Forum Member
C
Joined: Sep 2018
Posts: 4
I have seen in previous posts that skipe all excl elec, energy and coor force comp commands can be used to you to compute the electric field components but I'm not sure how.

Does skipe all excl elec followed by energy compute the electrostatic energy or electrostatic potential? Should I divide the forces (produced by the coor force comp command) by the charge of the atom whose Efield components I want to compute?

Re: Using skipe to compute electric field components?
ca4930 #37613 08/15/19 09:32 PM
Joined: Sep 2003
Posts: 4,762
Forum Member
Offline
Forum Member
Joined: Sep 2003
Posts: 4,762
The CHARMM ENERgy command computes energies and forces.
SKIPE ALL EXCL ELEC means that only the electrostatic energies and forces will be computed.

Yes, you get the efield by dividing the force by the charge.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  John Legato, lennart 

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: 0.009s Queries: 18 (0.005s) Memory: 0.8919 MB (Peak: 0.9593 MB) Data Comp: Off Server Time: 2020-04-10 08:27:30 UTC
Valid HTML 5 and Valid CSS