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AMBER Archive (2004)Subject: AMBER: SHAKE probelm
From: Huang, Hai (hai.huang_at_vanderbilt.edu)
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:
Note: This is usually a symptom of some deeper
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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