[gmx-users] Re: bilayers move apart by nanometers upon implementing dihedral restraints on lipid tails

khandelia 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
little bit. 

The dihedrals of ALL lipid acyl tails in a typical lipid bilayer are being

View this message in context: http://gromacs.5086.n6.nabble.com/bilayers-move-apart-by-nanometers-upon-implementing-dihedral-restraints-on-lipid-tails-tp4999104p4999164.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list