Water shells in dynamics runs

John Parkinson ECPT johnny at wadham.chem.ed.ac.uk
Fri Jun 6 10:01:55 EST 1997

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Hi,
I'm currently looking at protein-substrate dynamics using Xplor. Maybe I'm
missing something obvious but I can't find any reference to using implicit
solvation layers in the program. Are treating waters explicitly de rigeur?
in which case how does one maintain a correct pressure ?

John Parkinson

Edinburgh Centre for Protein Technology
Joseph Black Chemistry Building, The King's Buildings
West Mains Road, Edinburgh EH9 3JJ, UK

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