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

[Pradip Kaur]

thanks so much

On 30 March 2016 at 21:33, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> 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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