Merge pull request #445 from Pakketeretet2/extract_for_bond
Extract for bond
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@ -22,6 +22,11 @@ attribute = {pair} or {kspace} or {atom} :l
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pparam = parameter to adapt over time
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I,J = type pair(s) to set parameter for
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v_name = variable with name that calculates value of pparam
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{bond} args = bstyle bparam I v_name
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bstyle = bond style name, e.g. harmonic
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bparam = parameter to adapt over time
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I = type bond to set parameter for
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v_name = variable with name that calculates value of bparam
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{kspace} arg = v_name
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v_name = variable with name that calculates scale factor on K-space terms
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{atom} args = aparam v_name
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@ -42,7 +47,10 @@ keyword = {scale} or {reset} :l
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fix 1 all adapt 1 pair soft a 1 1 v_prefactor
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fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
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fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
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fix 1 all adapt 10 atom diameter v_size :pre
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fix 1 all adapt 10 atom diameter v_size
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variable ramp_up equal "ramp(0.01,0.5)"
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fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up :pre
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[Description:]
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@ -192,6 +200,19 @@ fix 1 all adapt 1 pair soft a * * v_prefactor :pre
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:line
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The {bond} keyword uses the specified variable to change the value of
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a bond coefficient over time, very similar to how the {pair} keyword
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operates. The only difference is that now a bond coefficient for a
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given bond type is adapted.
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Currently {bond} does not support bond_style hybrid nor bond_style
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hybrid/overlay as bond styles. The only bonds that currently are
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working with fix_adapt are
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"harmonic"_bond_harmonic.html: k,r0: type bonds :tb(c=3,s=:)
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:line
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The {kspace} keyword used the specified variable as a scale factor on
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the energy, forces, virial calculated by whatever K-Space solver is
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defined by the "kspace_style"_kspace_style.html command. If the
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