[gmx-users] CG lipid model
misra at eden.rutgers.edu
Mon May 31 05:46:58 CEST 2004
I am planning on using the coarse grained lipid model of Marrink et al (JPC-B,
108:750) to study the micelle formation behavior for the following monomer.
(-) | |
O O O
| | | 100 units
| | ||
O O O
C- methyl groups
I am thinking of reducing the monomer by using the following groupings.
O=C - Qa
| - P
C9 - C3
(C-C-O) - Na
which reduces the monomer to:
| | 100
and then employing the same force field as has been described.
In the model, I have trouble understanding the equilibrium bond angle for
alkanes as 180. Wouldn't a value closer to 110 be more appropriate?
I would appreciate suggestions about equilibrium angle values in the
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