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Structure evaluation with dynamo

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  • zebullita
    Hi, I m currently using Dynamo to evaluate molecular structure according to noe restraints. I ve modified some of the scripts provided (pdb2dyn.tcl,
    Message 1 of 2 , Dec 2, 2012
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      Hi,

      I'm currently using Dynamo to evaluate molecular structure according to noe restraints. I've modified some of the scripts provided (pdb2dyn.tcl, dynEval.tcl) so that I can evaluate several pdb structures (different conformers of a molecule from molecular modeling) according to noe restraints in one single operation. Things work great, but I would like to modify the contents of the output file since there several useless informations. This output file is directly produce by the dynWrite command which is built in nmrWish, and I've no idea of how this function reads the information contain in the noe restraint file I provide and then writes everything in the output file. If someone could provide the source code of the dynWrite function, I think I could use it to had a process in the script that will write only the information I need in the output file.

      Thanks
    • Frank Delaglio
      If you want to extract a subset of information in an NMRPipe format table, you can use the various scripting tools intended for that purpose. In particular,
      Message 2 of 2 , Dec 3, 2012
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        If you want to extract a subset of information in an NMRPipe format table, you can use the various scripting tools intended for that purpose.

        In particular, functions such as "getTabRow.tcl" and "getTabInfo.tcl" could be helpful.

        Alternatively, you can write your own nmrWish TCL script that will read one or more tables, and write output in any form you like.



        On Dec 2, 2012, at 8:12 AM, "zebullita" <zebullita@...> wrote:

         

        Hi,

        I'm currently using Dynamo to evaluate molecular structure according to noe restraints. I've modified some of the scripts provided (pdb2dyn.tcl, dynEval.tcl) so that I can evaluate several pdb structures (different conformers of a molecule from molecular modeling) according to noe restraints in one single operation. Things work great, but I would like to modify the contents of the output file since there several useless informations. This output file is directly produce by the dynWrite command which is built in nmrWish, and I've no idea of how this function reads the information contain in the noe restraint file I provide and then writes everything in the output file. If someone could provide the source code of the dynWrite function, I think I could use it to had a process in the script that will write only the information I need in the output file.

        Thanks

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