I have run an NVE simulation of decamer of glycin first with PBC
(coulombtype=Cut-off) and later without PBC (coulombtype=PME). The gen-temp
was set to 300K with option gen-vel=yes. The temperature start to raise
during simulation and finaly the following messages appeared in log file
Shake did not converge in 1000 steps
i mi j mj before after should be
66 14.01 67 1.01 0.10100 0.10318 0.10100
Constraint error in algorithm Shake at step 980454
Wrote pdb files with previous and current coordinates
How can I cope with this?
Tahnk you in advance
Zuzana
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