[gmx-users] is it necessary to mdrun posre_npt.mdp first and then posre_nvt.mdp

Mark Abraham mark.j.abraham at gmail.com
Wed Mar 30 18:03:52 CEST 2016


The purpose of these equilibration phases is to allow the system to relax
to the desired temperature and pressure. Since you observed that this
happened before starting your production MD ;-) then there's no issue. But
in many cases you'll have an easier life if you do it the other way around.


On Wed, Mar 30, 2016 at 5:23 PM Pradip Kaur <kaur.pradip253 at gmail.com>

> i have run posre_npt.mdp first and then posre_nvt.mdp by mistake but now
> going through gromacs manual i found that posre_nvt.mdp is first run and
> then posre_npt.mdp, but i have already started  md.mdp run with
> posre_nvt.pdb (which was last generated pdb file after mdrun of
> posre_nvt.mdp ) there is no error till now, should i need to stop my run or
> continue with it ?
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