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< title > compute_modify command — LAMMPS 15 May 2015 version documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
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< li > compute_modify command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
< a href = "Section_commands.html#comm" > Commands< / a >
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< span id = "index-0" > < / span > < h1 > compute_modify command< a class = "headerlink" href = "#compute-modify-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > compute_modify compute-ID keyword value ...
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< li > compute-ID = ID of the compute to modify< / li >
< li > one or more keyword/value pairs may be listed< / li >
< li > keyword = < em > extra< / em > or < em > dynamic< / em > < / li >
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< pre class = "literal-block" >
< em > extra< / em > value = N
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N = # of extra degrees of freedom to subtract
< em > dynamic< / em > value = < em > yes< / em > or < em > no< / em >
yes/no = do or do not recompute the number of atoms contributing to the temperature
< em > thermo< / em > value = < em > yes< / em > or < em > no< / em >
yes/no = do or do not add contributions from fixes to the potential energy
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< / pre >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > compute_modify myTemp extra 0
compute_modify newtemp dynamic yes extra 600
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Modify one or more parameters of a previously defined compute. Not
all compute styles support all parameters.< / p >
< p > The < em > extra< / em > keyword refers to how many degrees-of-freedom are
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subtracted (typically from 3N) as a normalizing factor in a
temperature computation. Only computes that compute a temperature use
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this option. The default is 2 or 3 for < a class = "reference internal" href = "dimension.html" > < em > 2d or 3d systems< / em > < / a > which is a correction factor for an ensemble
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of velocities with zero total linear momentum. You can use a negative
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number for the < em > extra< / em > parameter if you need to add
degrees-of-freedom. See the < a class = "reference internal" href = "compute_temp_asphere.html" > < em > compute temp/asphere< / em > < / a > command for an example.< / p >
< p > The < em > dynamic< / em > keyword determines whether the number of atoms N in the
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compute group is re-computed each time a temperature is computed.
Only compute styles that compute a temperature use this option. By
default, N is assumed to be constant. If you are adding atoms to the
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system (see the < a class = "reference internal" href = "fix_pour.html" > < em > fix pour< / em > < / a > or < a class = "reference internal" href = "fix_deposit.html" > < em > fix deposit< / em > < / a > commands) or expect atoms to be lost
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(e.g. due to evaporation), then this option should be used to insure
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the temperature is correctly normalized.< / p >
< p > The < em > thermo< / em > keyword determines whether the potential energy
contribution calculated by some < a class = "reference internal" href = "fix.html" > < em > fixes< / em > < / a > is added to the
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potential energy calculated by the compute. Currently, only the
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compute of style < em > pe< / em > uses this option. See the doc pages for
< a class = "reference internal" href = "fix.html" > < em > individual fixes< / em > < / a > for details.< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< blockquote >
< div > none< / div > < / blockquote >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / a > < / p >
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< div class = "section" id = "default" >
< h2 > Default< a class = "headerlink" href = "#default" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The option defaults are extra = 2 or 3 for 2d or 3d systems and
dynamic = no. Thermo is < em > yes< / em > if the compute of style < em > pe< / em > was
defined with no extra keywords; otherwise it is < em > no< / em > .< / p >
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