Previous Thread
Next Thread
Print Thread
Page 3 of 3 1 2 3
Joined: Jul 2004
Posts: 165
B
Forum Member
Offline
Forum Member
B
Joined: Jul 2004
Posts: 165
Quote:


! INTEGRATE TWICE
mantim chg integ
mantim chg integ
! WRITE RESULT





form the correl.doc

INTEgrate Q(z) = Integral(0-z) [ Q(z) dz ]

but in order to get the electrostatic potential
one said by integrating the poisson equation over the box in the z coordinate : Integral(0-z)dz´ Integral(0-z´)[ Q(z´´) dz´´ ]. I am wondering if the INTEGRATE TWICE as you suggested give the same meaning as electrostatic potential.

In addition, this parameter would be depend on the force field. I am right?

thank you

Joined: Sep 2003
Posts: 8,658
Likes: 26
rmv Online Content OP
Forum Member
OP Online Content
Forum Member
Joined: Sep 2003
Posts: 8,658
Likes: 26
The double integral of the charge density across the membrane gives the dipole potential; I'm not quite sure if that's what you want or not. It is strongly dependent on the force field.

By default CHARMM assumes a time base, so the stated definition of INTEgrate is wrt. to time starting at zero. For a z profile, you have to change the independent variable to match the z values via EDIT; for a range of -40 to 40 in 0.1 A intervals, something like

edit chg delta 0.1 skip 1 offset -40.

would be needed.

Perhaps you should reconsider writing your own program for this.

Page 3 of 3 1 2 3

Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u5 Page Time: 0.016s Queries: 19 (0.012s) Memory: 0.7357 MB (Peak: 0.7927 MB) Data Comp: Off Server Time: 2023-10-02 17:17:26 UTC
Valid HTML 5 and Valid CSS