# Implementation of langevin thermostat

**URL:** <https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102>\
**Category:** User discussions\
**Tags:** mdp-parameters\
**Created:** [November 8, 2021, 12:39pm UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102 "2021-11-08T12:39:27Z")\
**Posts on this page:** 7\
**Page:** 1

<div class="post-metadata">

**Author:** ![Shivangi](https://avatars.discourse-cdn.com/v4/letter/s/13edae/32.png) [@Shivangi](https://gromacs.bioexcel.eu/u/Shivangi)\
**Post date:** [November 8, 2021, 12:39pm UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/1 "2021-11-08T12:39:27Z")

</div>

Dear all,  
I am new user and I am trying to reproduce results obtained from AMBER package by using GROMACS. I am having difficulty in implementation of langevin thermostat in gromacs mdp file like what temperature coupling should we use for this purpose.  
Could anyone tell me please how I can do this?

---

<div class="post-metadata">

**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\
**Post date:** [November 8, 2021, 2:34pm UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/2 "2021-11-08T14:34:45Z")

</div>

It would be helpful to know first what behavior you are trying to reproduce and what the settings are that you’re trying to use to do so.

---

<div class="post-metadata">

**Author:** ![Shivangi](https://avatars.discourse-cdn.com/v4/letter/s/13edae/32.png) [@Shivangi](https://gromacs.bioexcel.eu/u/Shivangi)\
**Post date:** [November 9, 2021, 3:58am UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/3 "2021-11-09T03:58:52Z")

</div>

i want to reproduce the results of water simulation. in the minimization step I have used the cg integrator , in case of nvt equilibiration I am using langevin thermostat so here i having difficulty in implementation of langevin thermostat in gromacs mdp file like what integrator and what temperature coupling should we use for this purpose

---

<div class="post-metadata">

**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\
**Post date:** [November 9, 2021, 4:11am UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/4 "2021-11-09T04:11:20Z")

</div>

`integrator = sd` triggers Langevin dynamics, which is itself a thermostat. `tcoupl` is ignored and `tau-t` is interpreted as the inverse friction coefficient. See [Molecular dynamics parameters (.mdp options) — GROMACS 2021.4 documentation](https://manual.gromacs.org/current/user-guide/mdp-options.html#run-control)

---

<div class="post-metadata">

**Author:** ![Shivangi](https://avatars.discourse-cdn.com/v4/letter/s/13edae/32.png) [@Shivangi](https://gromacs.bioexcel.eu/u/Shivangi)\
**Post date:** [November 10, 2021, 6:31am UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/5 "2021-11-10T06:31:54Z")

</div>

thank you

---

<div class="post-metadata">

**Author:** ![yaty0111](https://avatars.discourse-cdn.com/v4/letter/y/a587f6/32.png) [@yaty0111](https://gromacs.bioexcel.eu/u/yaty0111)\
**Post date:** [October 8, 2023, 4:23am UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/6 "2023-10-08T04:23:08Z")

</div>

@jalemkul Does using the setting `integrator = sd` trigger Langevin dynamics when ‘pcoupl = Berendsen’ or ‘pcoupl = Parrinello-Rahman’ is also used?

---

<div class="post-metadata">

**Author:** ![jalemkul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/jalemkul/32/18_2.png) [@jalemkul](https://gromacs.bioexcel.eu/u/jalemkul)\
**Post date:** [October 8, 2023, 5:46pm UTC](https://gromacs.bioexcel.eu/t/implementation-of-langevin-thermostat/3102/7 "2023-10-08T17:46:41Z")

</div>

Use of Langevin dynamics is not related to the pressure coupling method chosen.