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#1 2024-06-07 16:36:27
- tsakash
- Member
- Registered: 2024-06-07
- Posts: 2
Population Analysis (RESP charge fitting)
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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#2 2024-06-07 16:53:44
Re: Population Analysis (RESP charge fitting)
RESP is a good choice
However, if the polymer has a complicated structure with many branches, a much easier way is calculating EEM charge using Multiwfn (with the default EEM parameters trained for reproducing B3LYP/6-31G* CHELPG charges), which is quite fast and quality is usually acceptable.
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#3 2024-06-07 17:24:35
- tsakash
- Member
- Registered: 2024-06-07
- Posts: 2
Re: Population Analysis (RESP charge fitting)
Thank you for your reply.
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