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Rayound
 Post subject: pdb files
PostPosted: Tue Jun 01, 2010 11:55 am 
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Joined: Tue Jun 01, 2010 11:17 am
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I just have a simple question
how to add "charges, chemical atom types and list of bonds" to the pdb files
I'm going to simulate hydrocarbons so I know I have to do this manually using some quantum physics applications like firefly but which steps are required?
    Geometry optimization
    Potential Derived Charges
and for developing a forcefield (AMBER94)
    Geometry determination by quantum mechanical calculations
    Potential derived charge determination
    Specification of force constants for valance bonds and angles
    Adjustment of the torsion potential for quantum chemical or experimental data
please guide me through
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spacer005
 Post subject: Re: pdb files
PostPosted: Sat Oct 02, 2010 2:41 am 
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I am also interested if anyone could provide some info on this subject.
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