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

[Amali Guruge]

Dear Dr. Justin,

Thank you very much for the reply. If I keep the 0.005 as the time step,
what steps should be followed in-order to avoid the LINCS warnings?
Appreciate if you can comment on this.

Thank you.


On Thu, Nov 9, 2017 at 12:46 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
>
> 303 Engel Hall
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> Blacksburg, VA 24061
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> jalemkul at vt.edu | (540) 231-3129
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>
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