David van der Spoel
spoel at xray.bmc.uu.se
Thu Mar 25 09:07:00 CET 2004
On Thu, 2004-03-25 at 08:57, neda mirsamadi wrote:
> Continue job in parallel
> Dear GROMACS users
> I am running job in parallel. My system has Two
> positive charges so I added to Cl. In initial gro
> files and top file these two Cl have atom numbers
> 172380 and 172381 but after mdrun these two Cl has
> different atom numbers.
> When I tried to contiue the job for some more time I
> got a warning that the topology file and gro file are
> not same and the atoms are different. By the way I
> used -shuffle option to shuffle the job among nodes.
> Please help How I can continue the job since the
> numbering is different from initial top file.
You can deshuffle the output using trjconv, or you can use tpbconv to
continue the run.
> Thanking in advance
> Neda Mirsamadi
> Do you Yahoo!?
> Yahoo! Finance Tax Center - File online. File on time.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users