CHARMM Development Project Forums User Discussion & Questions Parameter Set Discussion rhodopsin glucoside with CHARMM ff ?

Dear CHARMM users,

I would like to simulate the LH2 complex and its pigments with the CHARMM force field. My problem is for one pigment of the complex : rhodopsin glucoside (see attached image). Before to ask this question I have read the Keeno's negative response about the LUTEIN

http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26707#Post26707

Since my molecule is very similar to LUTEIN , I don't know if is possible to obtain a good model for my molecule with the current version of the CHARMM force field. My first approach is to use for the sugar and the alkyl parts of the molecule the CHARMM carbohydrate and the alkane parameters, respectively. Can you confirm this ?

Many thanks for your response (and happy new year to all, it is not to late ;0).

A bientot

Stephane

Umm... the post you're linking to has me saying that (paraphrasing here) the other poster's carotenoids would be straightforward except that the epoxide and allene groups (as well as the metal chelation in the unrelated compound) would cause some difficulties. AFAICS, there's no epoxide, allene or metal chelation in your compound, donc pas de problème.

Thank you Kenno for this confirmation.

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