[gmx-users] constraint problems
spoel at xray.bmc.uu.se
Sat Nov 15 10:06:02 CET 2003
On Sat, 2003-11-15 at 01:10, Ilya Chorny wrote:
> Any advice on what I should do to get rid of LINCS errors. I read
> through the list and tried all the help. I minimized my protein in vaco
> first then minimized in water, but I still run into these problems.
Such errors are usually due to the starting conformation. Did you check
the energy components after minimization? All the bonded terms should be
small, and Coulomb should be negative. In vacuo even the LJ should be
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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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