[gmx-users] virtual sites
Mark.Abraham at anu.edu.au
Wed May 13 03:32:54 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!
Have you read the manual section on virtual sites, and consulted the
part of manual chapter 5 to see how this part might work?
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