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CHARMM PSF to CNS MTF

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  • Nicolas Floquet
    Dear CNS users, i would like to do NMR refinement of our molecules with CNS. These molecules are not peptides. I firts build topologies/parameters with CHARMM.
    Message 1 of 2 , Nov 9, 2010
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      Dear CNS users, i would like to do NMR refinement of our molecules with
      CNS. These molecules are not peptides. I firts build
      topologies/parameters with CHARMM. Is it possible to convert my psf file
      from CHARMM (X-plor format) to CNS (mtf file?).

      TY in advance.

      Nicolas

      --
      ---------------------------
      Dr. Nicolas FLOQUET
      Chargé de Recherches CNRS
      Institut des Biomolécules Max Mousseron (IBMM UMR5247)
      Faculté de Pharmacie, 15 av. Charles Flahault
      B.P. 14491
      34093 MONTPELLIER CEDEX 5
      ---------------------------
      Tél: 04 67 54 85 50
      Fax: 04 67 54 86 54
      ---------------------------
    • Boaz Shaanan
      Hi, Yes, there is an psf_to_mtf,inp file among the general input files. I assume that should work for you.   Cheers,               Boaz ... From:
      Message 2 of 2 , Nov 9, 2010
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        Hi,

        Yes, there is an psf_to_mtf,inp file among the general input files. I assume that should work for you.

          Cheers,

                      Boaz

        ----- Original Message -----
        From: Nicolas Floquet <nicolas.floquet@...>
        Date: Tuesday, November 9, 2010 15:10
        Subject: [cnsbb] CHARMM PSF to CNS MTF
        To: cnsbb@yahoogroups.com

        > Dear CNS users, i would like to do NMR refinement of our
        > molecules with
        > CNS. These molecules are not peptides. I firts build
        > topologies/parameters with CHARMM. Is it possible to convert my
        > psf file
        > from CHARMM (X-plor format) to CNS (mtf file?).
        >
        > TY in advance.
        >
        > Nicolas
        >
        > --
        > ---------------------------
        > Dr. Nicolas FLOQUET
        > Chargé de Recherches CNRS
        > Institut des Biomolécules Max Mousseron (IBMM UMR5247)
        > Faculté de Pharmacie, 15 av. Charles Flahault
        > B.P. 14491
        > 34093 MONTPELLIER CEDEX 5
        > ---------------------------
        > Tél: 04 67 54 85 50
        > Fax: 04 67 54 86 54
        > ---------------------------
        >
        >


        Boaz Shaanan, Ph.D.
        Dept. of Life Sciences
        Ben-Gurion University of the Negev
        Beer-Sheva 84105
        Israel
        Phone: 972-8-647-2220 ; Fax: 646-1710
        Skype: boaz.shaanan‎
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