[gmx-users] 1, 3-dipalmitoyl-2-oleoyl parameterization based on Berger lipid parameters
anna.moeller at tum.de
Wed Aug 5 08:59:04 CEST 2015
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.
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!
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