TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: payelsahu on April 20, 2017, 08:58:09 AM

Title: QMMM optimization using TURBOMOLE
Post by: payelsahu 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.