[gmx-users] extract dihedrals from ALAD.pdb

Hi, I am trying to simulate alanine dipeptide with the CHARMM27 force field I have downloaded the ALAD file provided here: http://www.charmm-gui.org/?doc=archive&lib=csml And the run pdb2gmx, solvation, minimization and nvt equilibration Everything worked fine, but when I want to use g_rama to ex

[gmx-users] Dihedral angle restraints

Dear Gromacs users, I have a question regarding position restraints on dihedral angles. I would like to restrain the positions of phi and psi dihedral angles and on top of that increase the potential barrier which needs to be over come in order to go from one conformation to the next. (I.e. I w

[gmx-users] Problem with REMD

ld be greatly appreciated, of if more information is required I am happy to provide it. Best, Antonia -- Antonia Mey Freie Universität Berlin FB Mathematik + Informatik Institut für Mathematik Arnimallee 6 D-14195 Berlin Email: antonia@fu-berlin.de Tel: +49-30-83875879This message and any a