[gmx-users] extending simulations

[Mark Abraham]

Hi,

See
http://manual.gromacs.org/documentation/2018-latest/user-guide/managing-simulations.html#extending-a-tpr-file

Mark

On Mon, Jan 29, 2018 at 3:37 PM Myunggi Yi <myunggi at pukyong.ac.kr> wrote:

> Thank you for your help.
>
> Then how can the simulation be continued without previous cpt file
> (information)?
>
> Or, should I use another way to extend the simulations?
>
>
> Myunggi
>
>
> On Mon, Jan 29, 2018 at 9:10 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
> >
> >
> > On 1/29/18 9:07 AM, Myunggi Yi wrote:
> >
> >> Dear users,
> >>
> >> I am using gromacs2018
> >>
> >> I've got the following error message.
> >>
> >>
> >>
> >>
> >> Command line:
> >>    gmx convert-tpr -s md1.tpr -f md1.cpt -n ../index.ndx -o md2.tpr
> >> -extend
> >> 20000.0
> >>
> >>
> >> -------------------------------------------------------
> >> Program:     gmx convert-tpr, version 2018
> >> Source file: src/gromacs/commandline/cmdlineparser.cpp (line 276)
> >> Function:    void gmx::CommandLineParser::parse(int*, char**)
> >>
> >> Error in user input:
> >> Invalid command-line options
> >>      Unknown command-line option -f
> >>
> >>
> >>
> >>
> >> The option is valid.
> >>
> >> http://manual.gromacs.org/programs/gmx-convert-tpr.html
> >>
> >>
> >> Is this a bug?
> >>
> >
> > No, because you're looking at the wrong version of the manual.
> >
> > http://manual.gromacs.org/documentation/2018-latest/onlinehe
> > lp/gmx-convert-tpr.html
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Assistant Professor
> > Virginia Tech Department of Biochemistry
> >
> > 303 Engel Hall
> > 340 West Campus Dr.
> > Blacksburg, VA 24061
> >
> > jalemkul at vt.edu | (540) 231-3129
> > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
> >
> > ==================================================
> >
> > --
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