[gmx-users] Two atom oscillational period less than the time step

Mijiddorj B b.mijiddorj at gmail.com
Tue Dec 3 07:36:52 CET 2019


Dear GMX users,
Hello, I would like to discuss the grompp message that tells the bonded
atoms oscillational period less than 10 times the time step. I am using
0.002 ps time step. The simulation was stopped because of LINCS warming.

Is it need to decrease time step at least 10 times?

Instead of this, can I remove constraint and use the 0.0005 ps time step?

On the other hand, after long equilibration with 0.0001 time step, can I
increase the time step until 0.001?

How can I solve this problem?
If you have any experience, please let me advice. Thank you.

Regards,
Mijiddorj


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