Stephen M. Dutz
smdutz at csupomona.edu
Tue Jan 1 22:06:29 CET 2008
Will someone please explain to me why I am seeing the following... I am running a protein/ lipid system with position restraints on the protein. I run two identical runs except in one I have lincs-iter = 1 and the other I have lincs-iter = 4. With lincs-iter = 1 I observe 26.0 hrs/ns computational time. With lincs-iter = 4 I observe 4.0 hrs/ns. This seems a bit backwards to me, but perhaps I have misunderstood something.
Other pertinent settings are; 2fs timestep, pbc = xyz, PME, berendsen thermostat and barostat @ 310K and 1 bar, constraints on all-bonds, Lincs constraint algorithm, lincs-order = 4
Thank you and Happy new year!
"You must be the change you want to see in the world."
More information about the gromacs.org_gmx-users