[gmx-users] Too many LINCS warnings when changed the time step

[Justin Lemkul]

On 11/8/17 8:45 PM, Amali Guruge wrote:
> Dear Gromacs users,
>
> I did energy minimization step and started the equilibration run. However,
> when I changed the time step 0.002 to to 0.005, it gave an error; Too many
> LINCS warnings. What could be the reason for this? The simulation was
> worked without an error until I changed the time step. Appreciate if anyone
> can give me a solution.

A 5-fs timestep is only stable is using some topological modification 
like virtual sites and/or hydrogen mass repartitioning. Generally, a 
2-fs timestep is an upper limit without such tricks.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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