[buster-discuss] ions & ccp4 dictionary
dziuba at amu.edu.pl
Mon May 9 23:22:06 CEST 2011
Can someone explain how to deal with ions in Buster? I have
zinc and chloride modeled and I get the following info: No ccp4 atom
type ZN+2UN so will use TNT bad contact term. The same for chloride.
Interestingly, the charges have been assigned correctly and Buster
reports that contact.dat and idealdist_contact.dat are being used. The
final pdb reports: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE
TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CL ZN.
Thanks in advance,
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