[gmx-users] Temperature increase

Zuzana Benkova upolzben at savba.sk
Thu May 3 14:47:02 CEST 2007

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


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