Yongchul Chung wrote:
After EM, I got:
Potential Energy = 1.7242092e+05
Maximum force = 2.1079963e+03 on atom 675
Norm of force = 5.9417034e+01
I think my system size is too big compared to the box size so I am going
to run the simulation with smaller number of molecules to see whether
this helps or not.
Well, it could be that things are too jam-packed. Note that you have an
extremely repulsive potential energy, and a very large Fmax. Using the atom
number printed, you should be able to deduce the location of this large force,
and hopefully the source, which is likely causing your explosion.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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/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
