<br /><br /><span>On 20/05/11, <b class="name">Natalie Stephenson </b> <Natalie.Stephenson@postgrad.manchester.ac.uk> wrote:</span><blockquote cite="mid:037BC2AE05ACF5459BEC1ACBFC4D91420383FD@MBXP06.ds.man.ac.uk" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html"><span dir="ltr"><p>
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<div style="">Hi All,<br />
<br />
I was just wondering if anyone knew whether it was possible to tell Gromacs to run for a few hours, dump all the intermediate results and then exit. I was hoping to be able to use the checkpoint function to run the simulation for a bit, checkpoint it, exit
then restart. Is this possible?</div></div></td></tr></tbody></table></p></span></div></blockquote><br />GROMACS writes results progressively, so either choose a number of steps that will be suitable, or use mdrun -maxh. Then use the checkpoint to restart, per the restart instructions on the webpage<br /><br />Mark<blockquote cite="mid:037BC2AE05ACF5459BEC1ACBFC4D91420383FD@MBXP06.ds.man.ac.uk" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html"><span dir="ltr"><p><table><tbody><tr><td fpstyle="1" ocsi="0"><br /></td></tr></tbody></table>
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