On 12/06/10, "Shi Wenxiong (Dr)" <wx...@ntu.edu.sg> wrote:
>
>
>
>
>
> <!--P {
> MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
> }
> -->
>
>
>
>
>
>
> I think you can use the command "trjcat -f MD1.xtc MD2.xtc -o MD.xtc", you
> will get one xtc data.
>
>
>
>
Indeed, or circumvent the problem with appropriate use of mdrun -append
Mark
>
>
>
>
>
>
>
> From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
> Of shiva birgani [sh.birg...@gmail.com]
>
> Sent: Monday, December 06, 2010 3:16 PM
>
> To: gmx-users
>
> Subject: [gmx-users] Crashed run
>
>
>
>
>
>
>
> Dear Justin
>
> I had a crashed run and continued it by tpbconv and mdrun. After that in
> order to analysis the results of new MD run I used of this command
>
> trjcat -s md2.tpr -settime
>
> But when I want to compute RMSD, DSSP, ... I do not know how I can put
> together the results of MD1 (crashed run) and MD2 (continued one) to have the
> homogeneous results.
>
> Could you please help me in this regard?
>
> thanks in advance
>
> Shiva
>
>
>
>
>
>
>
>
> CONFIDENTIALITY: This email is intended solely for the person(s) named and
> may be confidential and/or privileged. If you are not the intended recipient,
> please delete it, notify us and do not copy, use, or disclose its
> content. Thank you.
>
>
>
> Towards A Sustainable Earth: Print Only When Necessary
>
>
>
>
>
>
>
>
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
