CHARMM Development Project Forums User Discussion & Questions Parameter Set Discussion Flexible water models

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

Google. Or try the search function of these forums. Or your favorite scientific literature database.

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

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

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

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