[gmx-users] l-bfgs

Sona Aramyan sona_aramyan at yahoo.com
Wed May 2 13:41:19 CEST 2007

Hi everybody

I'm trying to do em with l-bfgs integrator but it
finishes with 0 steps.
My system is 128dppc and 30 per lipid water.
when I'm using steep integrator it converged to
machine precision say 15 steps.
What I'm suggesting is that my system has very bad 
starting configuration and maybe it is in somekind of
local minimum, and because my Gromacs is in single
precision it can't get out of that minimum.

Now I'm running 64dppc bilayer without water for 1ns
and then I'm going to duplicate it, to minimize the
result and then solvate. 
Am I right????
Any suggestions will be very appreciated.
Beforehand THANK YOU

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