[gmx-users] DPPC bilayer simulation crash
mjskaug at ucdavis.edu
Thu Apr 5 22:15:03 CEST 2007
I am trying to perform a simulation of 128 dppc in 3655 spc water.
I obtained .pdb and .top files from the Biocomputing website at U.Calgary.
I do nothing to alter the structure, which must be minimized as it comes
from the end of a 1 ns simulation. Processing the input files works fine,
but the mdrun always ends somewhere between step 500 and step 3000. I have
tried adjusting various parameters, such at the time step, tau_p, tau_t and
the compressibility, but nothing has created a consistent run.
I wonder where I should be focusing my time to solve this problem. Should
I focus on the parameters and structure, or computer hardware/software?
Thanks for any suggestions
University of California Davis
More information about the gromacs.org_gmx-users