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Fitting a water potential
In this example we will use a brief molecular dynamics simulation of a single water molecule to fit a (in MoleCuilder terminology) compound potential, consisting of constant, Morse, and angle potentials.
Attachments (2)
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water.pdb
(561 bytes
) - added by 10 years ago.
PDB file of a water molecule
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water.potentials
(369 bytes
) - added by 10 years ago.
.potentials file for a compound potential for water
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