[gmx-users] hydrophobic and hydrophilic in implicit solvent

bo.shuang bs16 at rice.edu
Thu Mar 8 02:37:15 CET 2012

For example, if I want to simulate how Membrane phospholipid bilayer form
its configuration in water, and want to use CG model and implicit solvent,
then I need the heads of these phospholipid molecules to be hydrophilic and
their tail to be hydrophobic. How can I specify parameter of these
particles to make them have these different properties in implicit solvent?
It just an example. Hydrophobic also play important role in protein and DNA
folding. That's why I want to make hydrophobic work in implicit solvent.
Thank you very much for your help!


On 8/03/2012 2:59 AM, bo.shuang wrote:
> Hi, all,
> Is that possible to define hydrophobic or hydrophilic properties in
> implicit solvent? Which parameter control these properties of
> particles? Thank you!

For what purpose? Simulations don't care about such labels.

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