Hi Diego,
Within a structure calculation script, when you generate the NOE potential term with the function noePotTools.create_NOEPot(), you have the option to split the restraints into different subclasses. For example: import noePotTools noe = noePotTools.create_NOEPot(name='noe', file='noe.tbl', splitRestraints=True, deltaResidLR=5) Here, noe comes out as a potList.PotList containing different NOE potential terms (noePot.NOEPot instances), associated with the classes: intraresidue interresidue - sequential interresidue - short range (1 < delta resid <= deltaResidLR) interresidue - long range (delta resid > deltaResidLR) ambiguous At the end of the calculations, statistical reports will use this classification. Best, Guillermo Bermejo ________________________________ From: Diego Esposito <[email protected]> Sent: Thursday, August 23, 2018 6:11 AM To: [email protected] Subject: [Xplor-nih] Split noe in different classes Hello, Is there a XPLOR script to split the list of NOE restraints in different subclasses (intra, sequential, medium…)? Thank you Diego Dr Diego Esposito Principal Laboratory Research Scientist Molecular Structure of Cell Signalling Laboratory The Francis Crick Institute 1 Midland Road London NW1 1AT T: +44 (0)20379 62272 E: [email protected]<mailto:[email protected]> W: www.crick.ac.uk<http://www.crick.ac.uk/> [cid:[email protected]] The Francis Crick Institute Limited is a registered charity in England and Wales no. 1140062 and a company registered in England and Wales no. 06885462, with its registered office at 1 Midland Road London NW1 1AT
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