Manganese and Nitroxide Label

Gu Peihua pku at ucla.edu
Tue Oct 10 19:02:39 EST 1995


To Whom This May Interest:

Does anyone have topology and parameter files for Manganese ions
and/or nitroxide derivatives?  Or, would anyone know how I could
generate my own.  I don't understand about the improper angles.  How
do I determine their values?  I have been looking into using a 
"learn" statement, but that requires a topology file which again I
don't understand how to write out for a metal ion and a modified
amino acid which aren't already on established parameter and topology
files.


Your help will be most appreciated.


Peihua Ku
UCLA Physiology



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