[gmx-users] LINCS error

[Yongchul Chung]

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?
>
> -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
>
> ========================================
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-- 
Yongchul "Greg" Chung
Graduate Student
Dept. of Chemical Engineering, Case Western Reserve University
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