Nancy wrote:
I ran the minimisation, and mdrun gave the following last few lines of
output:
==================================
Step=19990, Dmax= 7.8e-06 nm, Epot= -7.14922e+04 Fmax= 3.19585e+04, atom=
2395
Step=19992, Dmax= 4.7e-06 nm, Epot= -7.14924e+04 Fmax= 8.72456e+03, atom=
2395
Step=19993, Dmax= 5.6e-06 nm, Epot= -7.14927e+04 Fmax= 3.70693e+04, atom=
2395
Step=19994, Dmax= 6.8e-06 nm, Epot= -7.14929e+04 Fmax= 2.10513e+04, atom=
2395
Step=19995, Dmax= 8.1e-06 nm, Epot= -7.14929e+04 Fmax= 4.71234e+04, atom=
2395
Step=19996, Dmax= 9.7e-06 nm, Epot= -7.14931e+04 Fmax= 3.68827e+04, atom=
2395
Step=19998, Dmax= 5.8e-06 nm, Epot= -7.14933e+04 Fmax= 1.35461e+04, atom=
2395
Step=19999, Dmax= 7.0e-06 nm, Epot= -7.14933e+04 Fmax= 4.77130e+04, atom=
2395
Step=20000, Dmax= 8.4e-06 nm, Epot= -7.14936e+04 Fmax= 2.41860e+04, atom=
2395
writing lowest energy coordinates.
Steepest Descents did not converge to Fmax < 10 in 20001 steps.
Potential Energy = -7.1493609e+04
Maximum force = 2.4185994e+04 on atom 2395
Norm of force = 8.1511212e+02
==================================
As you can be seen, the forces still do not converge to Fmax < 10, even
after 20,000 steps.
Does anyone know what the problem might be?
No. You have to look at the structure and the simulation box and see if
there's anything unrealistic. That's tedious and time-consuming, but if
you're aware there's a problem, you need to do that.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
