On 5/1/12 2:50 PM, niaz poorgholami wrote:
Dear Justin
the results of EM was:
Steepest Descents converged to Fmax< 1000 in 77 steps
Potential Energy = -3.6802272e+05
Maximum force = 8.9652832e+02 on atom 1556
Norm of force = 1.1512711e+02
thank you for your concern
All of that seems fine. You'll have to investigate using the tips I linked
before. It is also possible that your topology is unstable. The procedure you
described before seems reasonable, but thorough parameterization can be very
tricky and may require refinement.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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/Support/Mailing_Lists/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/Support/Mailing_Lists
