Author Topic: QMMM optimization using TURBOMOLE  (Read 58 times)

payelsahu

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QMMM optimization using TURBOMOLE
« on: April 20, 2017, 08:58:09 am »
Hello everyone,
        I am runnig a QMMM optimization of a system containing  protein and  carbohydrate parts. In the optimization step the qm-region is treated with TURBOMOLE and the mm-region is treated with DL-POLY using the CHARMM topology and parameter files (par_all36_prot.prm and par_all36_carb.prm). I can't use two parameter files as the  ' charmm_parameter_file' argument where I have to use both the parameter files in a single argument . I have tried to 'list' the parameter files and the error was showing as 'unmatched open quote in list' . Kindly help me to solve the issue or let me know if there is any other way to provide the parameter files in a single argument.