[gmx-users] LINCS error
yxc169 at case.edu
Fri Oct 9 17:33:55 CEST 2009
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 <jalemkul at 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?
> 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
> gmx-users mailing list gmx-users at gromacs.org
> 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Yongchul "Greg" Chung
Dept. of Chemical Engineering, Case Western Reserve University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users