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<TITLE>NWChem Frequently Asked Questions</TITLE>
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<td align="left" width="325"><img src="../../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
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<br><br>
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<h1>NWChem FAQ</h1>
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<p><h2>Molecular Dynamics</h2></p>
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<!--DO NOT REMOVE Begin Question and End Question Comments.-->
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<ul>
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<!--Begin Question-->
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<li><a href="#0">How do I restart a Molecular Dynamics calculation?</a></li>
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<!--End Question-->
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</ul>
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<hr><p>
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<a name="0"></a>
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<font color="purple">How do I restart a Molecular Dynamics calculation?</font>
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<p>The restart file that was used to run the "task md dynamics" will contain the updated coordinates if you have a "record rest ###"
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where ### is some number of steps (like 500). The restart file will have the prefix of the system name used in the md input block.
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For example,
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<pre>
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# Start warming solute: initially at 50 K
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# This file already exists: QJDa_md1.rst"
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md
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system QJDa_md1
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cutoff 0.9
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pme grid 64 order 4
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leapfrog equil 0 data 10000 step 0.001
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print step 1000 stat 10000
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isotherm 50 trelax 0.1 0.1
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update pairs 10 center 100 motion 100
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record prop 50
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record rest 500
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record scoor 100
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load pairs 20 size 0.75
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end
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task md dynamics
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# Continue warming solute: at 100 K
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task shell "cp QJDa_md1.rst QJDa_md2.rst"
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md
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system QJDa_md2
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cutoff 0.9
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pme grid 64 order 4
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leapfrog equil 0 data 10000 step 0.001
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print step 1000 stat 10000
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isotherm 100 trelax 0.1 0.1
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update pairs 10 center 100 motion 100
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record prop 50
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record rest 500
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record scoor 100
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load pairs 20 size 0.75
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end
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task md dynamics
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</pre>
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The QJDa_md2.rst file will have the final restart information.
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</font>
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<hr>Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
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Updated: February 22, 2005
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