Thanks loads! That helps loads! Natalie
------------------------------------------------ Natalie Stephenson, B.Sc PhD Research Associate Manchester Interdisciplinary Biocentre 131 Princess Street Manchester M1 7DN x65816 ------------------------------------------------ ________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Mark Abraham [mark.abra...@anu.edu.au] Sent: 20 May 2011 10:34 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Specify run time On 20/05/11, Natalie Stephenson <natalie.stephen...@postgrad.manchester.ac.uk> wrote: Hi All, 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? 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 Mark
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