[gmx-developers] Incorrect simulation?
spoel at xray.bmc.uu.se
Fri Oct 14 20:41:09 CEST 2005
On Fri, 2005-10-14 at 12:13 -0400, Scott Thibault wrote:
> I'm trying to simulate an RNA molecule and it seems to simulate normal
> with the sd integrator, but if I just change that one parameter to md
> the results are incorrect. The molecule quickly (<100,000 steps)
> collapses into a nested ball. Any ideas what is happening here?
Do you have solvent?
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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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