Dear amber users，
There are four water molecules coordinated to MG2+ ion in my peptide.pdb file. Then I combine it with ligand and solvate them in TIP3PBOX. Everything is fine here. But when I add Cl- ions to neutralise this complex, I noticed that one of the coordinated water molecules has been deleted and replaced by Cl-. The coordinated water molecules are very important in this system. How can I add ions to it but keep the coordinated water molecules?
Best regards,
Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2005-08-01
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Received on Mon Aug 01 2005 - 10:53:01 PDT
