Hi, all,
I am a new user of AMBER. I generated a crosslink of oligonucleotide and peptide with amber7. I try to simulate its structrure with molecular dynamics, it works well with SHAKE off (ntc=1, ntf=1), however, when SHAKE is turned on (ntc=2, ntf=2), the running crashs rapidly and error message appears:
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 11 7 12 13
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I have carefully checked the structure. LEAP doesn't report any error or warning. Does anyone have any idea about this problem? Thank you.
Hai Huang
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Received on Fri Nov 19 2004 - 16:53:01 PST
