[gmx-users] Extending the REMD

[Mark Abraham]

Hi,

On Mon, Jun 13, 2016 at 4:10 AM YanhuaOuyang <15901283893 at 163.com> wrote:

>         Dear Mark,
>         Sorry to disturb you again. What you mean is that the option
> “reseed -1” is used only once at the first start of REMD and I do not need
> to use it again for the forthcoming extended REMD simulation ? I wonder why?
>

I answered the question you asked :-) As you can see at e.g.
http://manual.gromacs.org/documentation/5.1.1/onlinehelp/gmx-mdrun.html the
value -1 is the default for -reseed. There are also defaults for the other
output files you mentioned.

Mark


> > 在 2016年6月12日，下午10:53，Mark Abraham <mark.j.abraham at gmail.com> 写道：
> >
> > Hi,
> >
> > On Sun, Jun 12, 2016 at 3:22 PM YanhuaOuyang <15901283893 at 163.com>
> wrote:
> >
> >> Dear Gromacs users,
> >>
> >> I want to extend my REMD simulation to another 2 ns after a short REMD
> is
> >> completed with Gromacs 5.0.2
> >>
> >> my commands:
> >> gmx convert-tpr -s previous.tpr -extend 2000 -o next.tpr
> >> gmx mdrun -s next.tpr -cpi state.cpt -multi 30 -replex 1000 -reseed -1
> >>
> >> I wonder if the option “-reseed -1” is needed again when extending the
> >> REMD?
> >>
> >
> > No
> >
> > And how about the option: -e .edr, -c .gro, -g .log, are these options
> >> necessary?
> >>
> >
> > No.
> >
> > Mark
> >
> >
> >> Best regards,
> >> Ouyang.
> >> --
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