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Input
Specifications
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Probe
radius:
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The
probe radius should be 1.4A
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Atom
radii:
Bondi [1964] |
Ag 1.72 Br 1.85 Cu 1.40 He 1.40 K 2.75 N 1.55 O 1.52 Pt 1.72 Sn 2.17 Xe 2.16 |
Ar 1.88 |
As 1.85 Cd 1.58 Ga 1.87 I 1.98 Li 1.82 Ne 1.54 Pb 2.02 Se 1.90 Tl 1.96 |
Au 1.66 Cl 1.75 H 1.20 In 1.93 Mg 1.73 Ni 1.63 Pd 1.63 Si 2.10 U 1.86 |
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Surface:
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Make sure you are computing the Van der Waals not the solvent accessible surface | |||
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Time:
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We are interested in the user CPU time as described in the man pages for time() | |||
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Note
!
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Please make the necessary effor to identify exactly the algorith that you are using. | |||