[gmx-users] Engery not converge on GROMACS~

[David]

On Mon, 2004-02-16 at 05:01, F JH wrote:
> Dear GMX users:
> 
> I use double precision GMX to minimize enegry,but I find it alway show that 
> "conjugate gradient not converged in XXX steps"
> 
> How should I improve my job?or I should use sd(steepest descent) instead of 
> cg(conjugate gradients)
> Why does GROMACS stop the energy minimization even if it knows the energy 
> is still high?
> 
> Here is my mdp file
> 
> title                    = 0108
> cpp                      = /lib/cpp
> include                  = -I../top
> define                   =
> integrator               = cg
> dt                       = 0.002
> nsteps                   = 50000
> emstep                   = 0.0001
your emstep is too small, make it 0.1 or so.

> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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