Re[2]: ERROR: Constraint failure in RATTLE algorithm for atom 127!

From: Hrant Gharabekyan (
Date: Thu Apr 14 2005 - 05:48:08 CDT

I had the same problem.
I minimized my system, and use outputed coor file as input for
simulation, there was generated same problem as your.
When I put minimization and simulation options in same conf file

# Minimization
minimize 800

run 400000 ;# 10ps

system normally simulated, if error generated again I use more long minimization.

I read manuals and mailing lists, nothing about reason of that

Bioinformatics group of
National Academy of Science of
Republic of Armenia

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