From: Wendy González (locuswendy_at_gmail.com)
Date: Thu Aug 26 2010 - 11:55:47 CDT
Dear NAMD Users:
I have very BIG troubles to run minimization and MD simulations in NAMD_2.7.
When I run the same minimization and dynamics with the same system using
NAMD_2.6 I do not have any problem. Such kind of problems with NAMD_2.7 are:
- Minimization stops in one step (does not going further) without reasons.
- Molecular dynamics does not run
ERROR: Constraint failure in RATTLE algorithm for atom 42543!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.
(Meanwhile the same MD runs without problems in NAMD_2.6)
What do you suggest, run minimization and dynamics using 2.6 version???
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