Heating the system in GROMACS

01 January 1970 1 728 Report

Dear all,

Can someone please tell me how MD simulation can be conducted to heat the system from one temp. to another temperature. I have no idea how to edit the .mdp file to seek such techniques. Hoping for a positive response.

Nicola Piasentin

Dear Neha Katara

The heating procedure you are referring to is called 'annealing'.

If you are using GROMACS, please refer to the manual

https://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#simulated-annealing

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