Previous Thread
Next Thread
Print Thread
#18081 05/27/08 12:29 PM
Joined: Sep 2007
Posts: 29
R
rich Offline OP
Forum Member
OP Offline
Forum Member
R
Joined: Sep 2007
Posts: 29
Hi all

I'm looking for a polarisable (and flexible) water model that is implemented in CHARMM. Can someone please point me in the right direction? And give any good references?

Regards
Rich

Joined: Sep 2003
Posts: 4,863
Likes: 10
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,863
Likes: 10
Google. Or try the search function of these forums. Or your favorite scientific literature database.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Joined: Sep 2007
Posts: 29
R
rich Offline OP
Forum Member
OP Offline
Forum Member
R
Joined: Sep 2007
Posts: 29
Hi Lennart

I've searched the above places and found several models that are polarisable (ie. SPC-FQ, TIP4P-FQ), but non appear to be polarisable and flexible.

Regards
Rich

Joined: Jul 2004
Posts: 56
L
Forum Member
Offline
Forum Member
L
Joined: Jul 2004
Posts: 56
Polarizable *and* flexible? There's the AMOEBA model, but it's not implemented in CHARMM.

If you want to use CHARMM, I believe there are only TIP4P-FQ and my SWM4-DP and SWM4-NDP models. They're rigid models, though.

You know this website, right?
http://www.lsbu.ac.uk/water/models.html


Guillaume Lamoureux
Department of Chemistry and Biochemistry
Concordia University, Montreal, Canada
http://faculty.concordia.ca/glamoure
Joined: Sep 2007
Posts: 29
R
rich Offline OP
Forum Member
OP Offline
Forum Member
R
Joined: Sep 2007
Posts: 29
Hi Guillaume

Thank you for the input. I know of the website you cited and of the rigid polarizable water models you have created.

Can you tell me if work is being done in developing a flexible and polarisable water force field for implementation in CHARMM? As I'm looking at ion solvation and believe that a flexible model is required for my work.

Regards
Rich

Joined: Jul 2004
Posts: 56
L
Forum Member
Offline
Forum Member
L
Joined: Jul 2004
Posts: 56
Quote:

Can you tell me if work is being done in developing a flexible and polarisable water force field for implementation in CHARMM? As I'm looking at ion solvation and believe that a flexible model is required for my work.




Not that I know of. Do you have to use CHARMM? If you're dealing only with water and ions, you could use the AMOEBA model in TINKER or in Amber.


Guillaume Lamoureux
Department of Chemistry and Biochemistry
Concordia University, Montreal, Canada
http://faculty.concordia.ca/glamoure
Joined: Sep 2007
Posts: 29
R
rich Offline OP
Forum Member
OP Offline
Forum Member
R
Joined: Sep 2007
Posts: 29
Hi Guillaume

Thank you once again for your input.

I'm using CHARMM primarily for the built in functions and that our research group primarily works with CHARMM, but I'll look into using TINKER or Amber and the AMOEBA model.

Regards
Rich


Moderated by  alex, 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~deb10u2 Page Time: 0.013s Queries: 28 (0.008s) Memory: 0.7573 MB (Peak: 0.8188 MB) Data Comp: Off Server Time: 2023-01-27 08:33:07 UTC
Valid HTML 5 and Valid CSS