[gmx-developers] Incorrect simulation?

Scott Thibault thibault at gmvhdl.com
Fri Oct 14 18:13:37 CEST 2005


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?
 
Thanks,
--Scott
 
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