Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
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.
Pages: 1