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. On Fri, Oct 9, 2009 at 11:22 AM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Yongchul Chung wrote: > >> yes I carried out energy minimization and used following parameters. >> >> > OK, so what values of potential energy and maximum force did EM achieve? > > -Justin > > title = FWS >> cpp = /usr/bin/cpp ; the c pre-processor define >> = -DFLEXIBLE >> constraints = none >> integrator = steep >> dt = 0.002 ; ps ! >> nsteps = 1000 >> nstlist = 10 ns_type = grid >> rlist = 1.0 >> coulombtype = PME >> rcoulomb = 1.0 >> vdwtype = cut-off >> rvdw = 1.4 >> fourierspacing = 0.12 >> fourier_nx = 0 >> fourier_ny = 0 >> fourier_nz = 0 >> pme_order = 4 >> ewald_rtol = 1e-5 >> optimize_fft = yes >> ; >> ; Energy minimizing stuff >> ; >> emtol = 500 >> emstep = 0.01 >> >> >> > -- > ======================================== > > 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 > -- Yongchul "Greg" Chung Graduate Student Dept. of Chemical Engineering, Case Western Reserve University
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