[gmx-users] extending simulations

[Myunggi Yi]

Thank you all.

Have a great day.


Myunggi

On Mon, Jan 29, 2018 at 9:40 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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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