Hi,<div>usually I use something like:</div><div><br></div><div>mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 <b>-cpt</b></div><div><b><br></b></div><div>gromacs is smart enough to understand that it has to load topol_1.cpt
topol_2.cpt ecc.ecc</div><div><br></div><div><br></div><div>Anyway, you can do a small test, i.e. using 5 replicas and stopping you simulation after a few seconds</div><div><br></div><div><br></div><div>Francesco<br><br>
<div class="gmail_quote">2012/5/20 Tomek Wlodarski <span dir="ltr"><<a href="mailto:tomek.wlodarski@gmail.com" target="_blank">tomek.wlodarski@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<div><br></div><div>I am running REMD simulation:</div><div><br></div><div>mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000</div><div><br></div><div>I am getting files with name like -s* (for example -s1.trr)</div>
<div><br></div><div>How now I could restart this simulation?</div><div>I know that for regular MD simulation only I need -cpi cpt_file_name --append to add, but what with REMD simulation (I have cpt file: for example -s1_prev.cpt?)</div>
<div><br></div><div>Something like: -cpi "-s" ??</div><div>Thanks for suggestions!</div><div>Best!</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>tomek</div>
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