[gmx-users] Multiple writing to same trajectory issue

Matthias Ernst matthias.ernst at physik.uni-freiburg.de
Fri Oct 24 20:37:48 CEST 2014

Just one more question on that topic:

according to the Hoempage
(http://www.gromacs.org/Documentation/How-tos/Doing_Restarts -> After a
crash), it used to be possible to resume a crashed run by employing
tpbconv and supplying the trr file. As I did not save my cpt-files,
would that still be an option (I saved frames to trr every now and
If so, I could at least save a big part of my data and recover the
broken run somewhere before the point of the crash. If I understand it
correctly, this would give me a continous trajectory even though I think
I will have to manually join the data. Is this correct?

Thank you for your help,

On 10/16/2014 05:38 PM, Mark Abraham wrote:
> Only if there is still a matching checkpoint file from that time, which
> would only be true if the resumed runs didn't proceed very far, or you kept
> a backup somehow.
> Mark

Progress... http://www.phdcomics.com/comics/archive.php?comicid=1611

More information about the gromacs.org_gmx-users mailing list