[gmx-users] Too many LINCS warnings when changed the time step
jalemkul at vt.edu
Thu Nov 9 03:34:09 CET 2017
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
> 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
>>> 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 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
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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