[gmx-users] 1, 3-dipalmitoyl-2-oleoyl parameterization based on Berger lipid parameters

[Anna Möller]

Hello gmx-users,

I am parameterizing a 1,3-dipalmitoyl-2-oleoyl TAG based on Berger Lipid parameters.
While creating an itp file on the bases of a dppc.itp file with Berger lipid parameters, I’m challenged with the correct charges on the CH1-OA-C=O charge group.

onhttp://www.researchgate.net/post/How_do_you_parametrize_Trilinolein_based_on_Berger_lipid_parameters_when_you_have_itp_and_gro_of_your_molecule_from_PRODRG

I already found an explanation on how to charge the group, but I’m not quite sure how the rest of the group is charged, if the ester O is charged with -0.7.

The -CH2-(C=O)-O- charge group has the following charges:
CH2 0.5 ; O ester -0.7; carbonyl C 0.8 and carbonyl O -0.6

Any help would be appreciated!

Best regards

Anna