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52 lines
2.2 KiB
HTML
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<title>ATC: fix_modify AtC mass_matrix</title>
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<h1><a class="anchor" id="man_mass_matrix">fix_modify AtC mass_matrix </a></h1><h2><a class="anchor" id="syntax">
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syntax</a></h2>
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<p>fix_modify AtC mass_matrix <fe | md_fe></p>
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<ul>
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<li><fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region </li>
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</ul>
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<h2><a class="anchor" id="examples">
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examples</a></h2>
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<p><code> fix_modify atc mass_matrix fe </code> </p>
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<h2><a class="anchor" id="description">
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description</a></h2>
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<p>Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency. </p>
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<h2><a class="anchor" id="restrictions">
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restrictions</a></h2>
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<p>Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate </p>
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related</a></h2>
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