[gmx-users] Re: bilayers move apart by nanometers upon implementing dihedral restraints on lipid tails
hkhandelia at gmail.com
Fri Jul 6 17:05:45 CEST 2012
I am trying to change all lipid acyl tails to a trans orientation, and
thought that restraining all tail dihedrals to 180 should work quickest. I
have also tried smaller angles (120, 100) and the effect is the same,
leaflets drifting apart.
In fact, the 180 restraint does work fine in vacuo for a single lipid. But
it is possible that the restraints are too loud. I will play with this for a
The dihedrals of ALL lipid acyl tails in a typical lipid bilayer are being
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