[gmx-users] rerun problem
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
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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