add more decimal places to the test data for the disulphide potential

locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih

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add more decimal places to the test data for the disulphide potential #23

Open locsmith opened 11 years ago

locsmith commented 11 years ago

the match of the chemical shifts for the disulphide shift tests is accurate to less than 3dp. One cause may be a lack of significants digits in the corrections to the test data....