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

[Justin Lemkul]

On 11/8/17 8:59 PM, Amali Guruge wrote:
> 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.

I already suggested the only two appropriate methods for doing this (see 
below).

-Justin

> 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
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Virginia Tech Department of Biochemistry
>>
>> 303 Engel Hall
>> 340 West Campus Dr.
>> Blacksburg, VA 24061
>>
>> jalemkul at vt.edu | (540) 231-3129
>> http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
>>
>> ==================================================
>>
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at http://www.gromacs.org/Support
>> /Mailing_Lists/GMX-Users_List before posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>>

-- 
==================================================

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==================================================