[gmx-users] rerun problem

David spoel at xray.bmc.uu.se
Tue Nov 11 22:24:01 CET 2003

On Tue, 2003-11-11 at 17:21, Maira d'Alessandro wrote:
> I did it yet by using flexible water but I obtained different value of energy 
> between the original and the rerun. is there an other way to turn off settle.
> I put constraints= none yet.

you could also just ignore the bonded and angle energy in flex_spc. the
coulomb and lennar jones should not be afftected
> tanks
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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