[gmx-users] RE: how to extend 1ns Unfolding simulation to 6ns

Vitaly Chaban chaban at univer.kharkov.ua
Mon Aug 4 11:08:44 CEST 2008

> i have a problem that on unfolding simulation my protein unfolds quickly
> within 500ps 70% and rest stable in entire simulation as this is the
> state of equilibrium in which gromacs equilibrate the system ,so we
> wann'a do an equilibrium MD for 1ns than have to extend to 6ns, it looks
> like hard because when we start a extended simulation,it takes previous
> .tpr file,

The .tpr file is just a precompiled binary file for mdrun. Using
grompp you can make any. tpr one for any set of grompp.mdp, conf.gro
and topol.top you like.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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