[gmx-users] virtual sites

zhang zhlrui at 163.com
Wed May 13 03:11:43 CEST 2009

Dear users,
     I use the Cationic Dummy Atom methods by Pang to simulate a protein containing Zn2+. How to get the parameters in [ virtual_sites? ] section? I use the model  4fd.
     In the following example, how to get the value of parameters a, b and d? 

       [ virtual sites4 ]

       ; Site from funct a b d

       5 1 2 3 4 1 0.33333 0.33333 -0.105

         Thanks in advance!


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