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

[Mark Abraham]

Hi,

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.

Mark

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

> 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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