[gmx-users] RPM and double precision
Casey,Richard
Richard.Casey at ColoState.EDU
Tue Feb 3 20:47:36 CET 2009
Berk,
I'm not sure if we really need double precision. Frankly, I would rather not fool with it. However, when we run
pdb2gmx -f compound4.pdb -p compound4.top -o compound4_a.pdb
grompp -f compound4.mdp -c compound4_a.pdb -p compound4.top -o compound4.tpr -zero
mdrun -v -s compound4.tpr -o compound4_traj.trr -c compound4_minimized.pdb -e compound4_ener.edr -g compound4_minimized.log
it returns after 6810 time steps:
"Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 1
Double precision normally gives you higher accuracy."
We've tried other step sizes, etc. with no luck. The initial compound structure is very close geometrically to the energy minimized structure so it seems like it should converge to the optimized structure.
--------------------------------------------
Richard
More information about the gromacs.org_gmx-users
mailing list