Hi, everyone. I have a question about bias potential in umbrella sampling implemented by VASP. In VASP manual, only Gaussian type bias potential can be used. However, harmonic potential is used mostly in umbrella sampling and the following WHAM analysis. Although Gaussian function whose height value is negative is similar to harmonic function, the minimum of Gaussian function is negative. Some publications performed umbrella sampling by VASP also used harmonic potential. How do they realize it ? Do I need to modify VASP code?
Any suggestion is welcome!! Thank you very much!!
OK, I have emailed to Kevin Leung, the author of "Hydration structures of
U(III) and U(IV) ions from ab initio molecular dynamics simulations" (J. Chem. Phys. 137, 074502(2012)), who use harmonic type bias potential in umbrella sampling. He told me he realize it by modifying VASP code. Share it. Other ways are still welcome!!
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