> > 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 > restrained. >
If the force field is coarse-grained, can the problem perhaps be caused by the inconsistency between the restraint force constant and the time-step? Vitaly Dr. Vitaly V. Chaban, 430 Hutchison Hall Dept. Chemistry, University of Rochester 120 Trustee Road, Rochester, NY 14627-0216 THE UNITED STATES OF AMERICA -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
