From: t.shivam_at_iitg.ernet.in
Date: Fri Aug 11 2017 - 06:32:32 CDT
Dear namd users
I am simulating protein solvated in water using both oplsAA and charmm
force field (separately(obviously)) for that i am using following strategy
: 1st stage equilibration: protein freezed, minimization run : 500, NVT :
100 ps
2nd stage equilibration : protein free to move, NVT : 100 ps.
so my problem is 2nd stage equilibration continued from the ouput files of
1st equilibration is running fine when i am running using oplsAA force
field
but when i am trying to do the same using the charmm force field the
simulation is crashing giving an error " ERROR: Constraint failure in
RATTLE algorithm for atom 1164!
ERROR: Constraint failure; simulation has become unstable."
why is this happening and how to fix it?
regards
shivam
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