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

[Vitaly Chaban]

> 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