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.scripps.edu de la part de ABEL Stephane 984007
Date: dim. 18/11/2007 18:14
À: amber.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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Received on Wed Nov 21 2007 - 06:07:10 PST
