[gmx-users] How to heat a system and equilibrate it?

Vitaly Chaban vvchaban at gmail.com
Mon Apr 14 07:20:09 CEST 2008

> Hello all,
> What does it mean by saying "the system was slowly heated to 310 K and 
> equilibrated for 150 ps at 310 K to allow full relaxation of the 
> system"? How to heat a system and equilibrate it?

It simply means what it is written. Firstly the system configuration
was obtained at one temperature, then any thermostat was used to
supply an additional energy (and the system went away the state of
equilibrium). When it had been completely heated, the system was equilibrated
again. :)

Read the tutorials on MD, not on GROMACS inself...

Vitaly V. Chaban
School of Chemistry
University of Kharkiv
Svobody sq.,4
Kharkiv 61077, Ukraine

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