Previous Thread
Next Thread
Print Thread
Fluoride parameters
#4606 12/13/04 07:31 PM
Joined: Jul 2004
Posts: 6
H
hmsenn Offline OP
Forum Member
OP Offline
Forum Member
H
Joined: Jul 2004
Posts: 6
Dear CHARMMers

Is anybody aware of Lennard-Jones parameters for fluoride (that is, a "free" fluoride anion in water)? Perhaps something along the lines of the chloride parameters determined by Roux from the hydration free energy?
Any suggestions or comments are greatly appreciated!

Cheers
Hans

.........................................................................
Dr. Hans Martin Senn
Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Mülheim an der Ruhr
Germany


......................................................................... Dr Hans Martin Senn University of Glasgow Department of Chemistry Glasgow G12 8QQ, Scotland/UK
Re: Fluoride parameters
hmsenn #4607 12/15/04 01:25 PM
Joined: Oct 2003
Posts: 782
A
Forum Member
Offline
Forum Member
A
Joined: Oct 2003
Posts: 782
I'm not aware of flouride parameters. Why not do it yourself based on reproduction of the free energy of solvation via optimizaiton of the LJ parameters?

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201
Re: Fluoride parameters
hmsenn #4608 01/08/05 02:57 AM
Joined: Jan 2004
Posts: 4
P
Forum Member
Offline
Forum Member
P
Joined: Jan 2004
Posts: 4
Probably dont matter that much. You only need 3 parameters, charge, 'ion radius' and 'ion hardness'

Charge.....obviously -1
hardness... the smaller the ion the less the results will depend upon this
radius.... i would just lift out the value out of crystal tables.

Not as arbitary as it might seem. Experience of looking at considerable numbers of ions, the MD hydrations they produce, and how these compare to experimental structural measurements shows that big ions are basically impossible to do... (Cl for instance) here polarisability, and the other non-physical aspect of the model are comming into play. With the likes of Beryllium, its almost impossible to get wrong.


Moderated by  alex, 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: 0.006s Queries: 21 (0.003s) Memory: 0.9031 MB (Peak: 0.9757 MB) Data Comp: Off Server Time: 2020-10-21 06:45:06 UTC
Valid HTML 5 and Valid CSS