[gmx-users] part number in extending simulation
jiangsl at phys.sinica.edu.tw
Sun Aug 28 13:26:00 CEST 2011
>I am not sure, but I assume if you set new names, new files will be
>created. The checkpoint input files contains important information about
>your coordinates, velocities, states of random number generators for the
>NH coupling .... That is the reason, why it is necessary for a
>continuous extension of your run. The results should not depend on the
>append option, only the number of resulting trajectories is affected.
>The suffix "part???" will just arise if the files are already present
>and you use -noappend. Now you will end up with two trajectories I
>which are indistinguishable from a single continuous 100ns run and I
>think that is what you want, isn't it ?
I'm not sure,too.
Exactly mdrun create md100ns.trr for me, but I'm not sure if any thing is right in the
So I added -noappend to rerun it again and this result will be correct without doubt.
By the way, md100ns.trr here mean from 50ns to 100ns.
I just don't want the new run append to md50ns.trr to make me confused.
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