[gmx-users] Position restraints do not work with steepest descent
addiw7 at googlemail.com
Thu Mar 15 16:56:03 CET 2018
Dear Gromacs Users,
I have used 1000 kJ/(mol*nm^2) or 5000 kJ/(mol*nm^2) force constants
for restraining my protein atoms positions during steepest descent
and as I watch the "trajectory", the atoms of protein still change their
The RMSD after 2000 steps is ca. 0.009 nm. Is it something I should expect?
I am 100 % sure I correctly apply position restraints as the minimize.trp
file contains information about them.
I cannot to conjugate gradient as I keep on getting fatal errors due to
unsettled water molecules.
More information about the gromacs.org_gmx-users