tweak the docs for the new fix numdiff command
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@ -29,14 +29,14 @@ Description
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Calculate forces through finite difference calculations of energy
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versus position. These forces can be compared to analytic forces
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computed by pair styles, bond styles, etc. E.g. for debugging
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purposes.
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computed by pair styles, bond styles, etc. This can be usefule for
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debugging or other purposes.
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The group specified with the command means only atoms within the group
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have their averages computed. Results are set to 0.0 for atoms not in
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the group.
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This fix performs a loop over all atoms (in the group). For each atom
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This fix performs a loop over all atoms in the group. For each atom
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and each component of force it adds *delta* to the position, and
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computes the new energy of the entire system. It then subtracts
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*delta* from the original position and again computes the new energy
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@ -66,10 +66,10 @@ by two times *delta*.
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.. note::
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The cost of each energy evaluation is essentially the cost of an MD
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timestep. This invoking this fix once has a cost of 2N timesteps,
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where N is the total number of atoms in the system (assuming all atoms
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are included in the group). So this fix can be very expensive to use
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for large systems.
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timestep. Thus invoking this fix for a 3d system once has a cost
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of 6N timesteps, where N is the total number of atoms in the system
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(assuming all atoms are included in the group). So this fix can be
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very expensive to use for large systems.
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----------
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@ -93,6 +93,7 @@ msst: MSST shock dynamics
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nb3b: use of nonbonded 3-body harmonic pair style
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neb: nudged elastic band (NEB) calculation for barrier finding
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nemd: non-equilibrium MD of 2d sheared system
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numdiff: numerical difference computation of forces
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obstacle: flow around two voids in a 2d channel
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peptide: dynamics of a small solvated peptide chain (5-mer)
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peri: Peridynamic model of cylinder impacted by indenter
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