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Thank you for your reply.
I have seen the suggestion of RESP(0.5) charges for MD simulation using nonpolarizable forcefield. If I want to run MD simulation for polymer melts, or polymer electrolytes where no other solvent is present, what is the suggested practice? I am using B3LYP/TZVP-MOLOPT with dftd3 in cp2k for geometry optimization and energy calculation. My polymer is a comb architecture polymer (a trimer) and I am restraining the middle unit to have zero charge so that I can transfer it to my md simulation.
Thank you.
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