AMBER Archive (2007)

Subject: RE : AMBER: Atom types for polyunsaturated lipids

From: ABEL Stephane 984007 (Stephane.ABEL_at_cea.fr)
Date: Sun Nov 18 2007 - 13:40:24 CST

Dear Amber community,

I made an typo in my previous message you should read "-CH=CH-" instead "CH2=CH2". My question is

In GAFF ff described in JPC paper of Wang et al. Vol. 25, No. 9 Journal of Computational Chemistry, what is the best carbon and hydrogen atom types to use to model -CH=CH- group and for the CH2 in CH=CH-CH2-CH=CH, found in polyunsaturated lipids ? I used the c2 and h2 for CH=CH and c3 and h3 for CH2. but i am not sure is correct.

Sorry for the error

Stefane

-------- Message d'origine--------
De: owner-amber_at_scripps.edu de la part de ABEL Stephane 984007
Date: dim. 18/11/2007 18:14
À: amber_at_scripps.edu
Objet : AMBER: Atom types for polyunsaturated lipids
 
Hi Ambers community,

In GAFF ff described in JPC paper of Wang et al. Vol. 25, No. 9 Journal of Computational Chemistry, what is the best carbon and hydrogen atom types to use to model CH2=CH2 group and for the CH2 in CH=CH-CH2-CH=CH, found in polyunsaturated lipids ? I used the c2 and h2 for CH=CH and c3 and h3 for CH2. but i am not sure is correct.

Can you help me, thank you very much for your help.

stefane
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