[gmx-users] LINCS error

[Justin A. Lemkul]

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
> 
> 

-- 
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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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