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#966 - 02/22/04 11:15 PM 2 chains in a PDB file
gabbar Offline
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Registered: 02/22/04
Posts: 11
I am a beginner to CHARMM, can sombeody help me with the instrucstions for creating a PSF file from a PDB file which has two chains (A 1-178 and B 1-23) and water O atoms? I would like to create a PSF file for solvated protein complex.

Thanks

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#967 - 02/23/04 04:52 PM Re: 2 chains in a PDB file [Re: gabbar]
alex Offline

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Registered: 10/04/03
Posts: 780
For each chain perform an individual generate statement; giving them
different segid IDs. This is followed by generation of the water.
Check the following web page for help in getting started.
The DNA example generates two individual strands of DNA
followed by water, analogous to what you are trying to do.

alex

http://www.psc.edu/general/software/packages/charmm/tutorial/index.html
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