[gmx-users] Diferences!

[David]

On Mon, 2004-05-24 at 12:39, Henrik Rundgren wrote:
> Hello,
> I just want to point out a difference that i noticed between 3.2 and 3.1.4..
> 
> I tried to continue an simulation that was started with 3.1.4 with 
> version 3.2.1..
> and it crashed...
> What I had to do was to decrease the time step to 1 fs... (this is using 
> FF OPLS) from 2 fs when using 3.1.4.
> Other than that, all is exact the same!!!

have you tried running a gmxcheck on the two tpr files, to compare
parameters?

> Any ideas....?
> sincerely,
> henrik
> 
> input:
> 
> integrator               = md
> dt                       = 0.001
> coulombtype              = PME
> DispCorr                 = no
> pme_order                = 4
> ewald_rtol               = 1e-05
> ewald_geometry           = 3d
> tcoupl                   = nose-hoover
> Pcoupl                   = no
> annealing                = no
> constraints              = none
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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