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Constraint warnings
- bond_007
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4 years 8 months ago #8231
by bond_007
Constraint warnings was created by bond_007
Hello,
I am simulating a protein in solution. And after the pre-processing step in GROMACS using grompp, it displays a warning as :
"The bond in molecule-type Protein_A between atoms 1 BB and 2 BB has an
estimated oscillational period of 9.7e-02 ps, which is less than 5 times
the time step of 2.0e-02 ps.
Maybe you forgot to change the constraints mdp option."
What does this mean? And what options do I change in the LINCS constraints?
I am simulating a protein in solution. And after the pre-processing step in GROMACS using grompp, it displays a warning as :
"The bond in molecule-type Protein_A between atoms 1 BB and 2 BB has an
estimated oscillational period of 9.7e-02 ps, which is less than 5 times
the time step of 2.0e-02 ps.
Maybe you forgot to change the constraints mdp option."
What does this mean? And what options do I change in the LINCS constraints?
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- z.sichaib
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4 years 1 month ago #8465
by z.sichaib
Replied by z.sichaib on topic Constraint warnings
Hi,
Could you understand the origin of the problem? Did you fix it? I am going through the same issue and it would be great if you can share with me your opinion about this :)
Could you understand the origin of the problem? Did you fix it? I am going through the same issue and it would be great if you can share with me your opinion about this :)
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