Hi everyone,its possible to restart a MD simulation just after the power crashing instead restart from the beginning?thanks
Em 26/09/2015 7:00 AM, gromacs.org_gmx-users-requ...@maillist.sys.kth.se escreveu:
Send gromacs.org_gmx-users mailing list submissions to
gromacs.org_gmx-users@maillist.sys.kth.se
To subscribe or unsubscribe via the World Wide Web, visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users
or, via email, send a message with subject or body 'help' to
gromacs.org_gmx-users-request@maillist.sys.kth.se
You can reach the person managing the list at
gromacs.org_gmx-users-owner@maillist.sys.kth.se
When replying, please edit your Subject line so it is more specific
than "Re: Contents of gromacs.org_gmx-users digest..."
Today's Topics:
1. Re: Analysis of old xtc file using gromacs-5 tools (Teemu Murtola)
----------------------------------------------------------------------
Message: 1
Date: Sat, 26 Sep 2015 08:57:00 +0000
From: Teemu Murtola <teemu.murtola@gmail.com>
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Analysis of old xtc file using gromacs-5
tools
Message-ID:
<CAB5URpYuBR4kG=LKkxCCfrnsk7Y-ft_M=zuUW-_h+eVqNZh7ug@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
This error has nothing to do with the contents of the file, but rather the
operating system appears to be telling Gromacs that the file cannot be
opened or that it is not a regular file. With the information here, it's
difficult to say anything more; if you want to debug this further, the
relevant function is gmx::File::exists().
It would be useful to know what's the problem so that the check (or the
error message) can be improved.
Best regards,
Teemu
On Fri, Sep 25, 2015, 21:20 Venkat Reddy <venkat4bt@gmail.com> wrote:
> Hi Tsjerk,
> Thank you for the quick reply. Yes I can access it with other versions,
> like 4.5.5, 5.0.4.
>
> On Fri, Sep 25, 2015 at 11:33 PM, Tsjerk Wassenaar <tsjerkw@gmail.com>
> wrote:
>
> > Hi Venkat,
> >
> > Does it exist? Is it accessible? The XTC format did not change since the
> > early years of Gromacs. Can you access it with a different version?
> >
> > Cheers,
> >
> > Tsjerk
> > On Sep 25, 2015 19:52, "Venkat Reddy" <venkat4bt@gmail.com> wrote:
> >
> > > Dear all,
> > > I have a trajectory file generated by gromacs-4.5.5. Recently I tried
> to
> > > plot radial distribution function using 'gmx rdf' tool available in
> > > gromacs-5.1. But I am getting the following error.
> > > Error in user input:
> > > Invalid command-line options
> > > In command-line option -f
> > > File 'system.xtc' does not exist or is not accessible.
> > >
> > > I knew that gromacs old trajectories can be analysed using new version
> > > tools. But why I am facing this error?
> > >
> > >
> > > With regards
> > > Venkat Reddy Chirasani
> > > PhD student
> > > Laboratory of Computational Biophysics
> > > Department of Biotechnology
> > > IIT Madras
> > > Chennai
> > > INDIA-600036
> > > --
> > > Gromacs Users mailing list
> > >
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > > posting!
> > >
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > > * For (un)subscribe requests visit
> > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > > send a mail to gmx-users-request@gromacs.org.
> > >
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request@gromacs.org.
> >
>
>
>
> --
> With Best Wishes
> Venkat Reddy Chirasani
> PhD student
> Laboratory of Computational Biophysics
> Department of Biotechnology
> IIT Madras
> Chennai
> INDIA-600036
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request@gromacs.org.
>
------------------------------
--
Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request@gromacs.org.
End of gromacs.org_gmx-users Digest, Vol 137, Issue 140
*******************************************************
-- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
