[obasekia]

Good day all, according to the tutorial , increase of K0p to 1 is adjusted by increasing sigma0_pot from 1 to 6 kcal/mol which is same for KoD but later the tutorial went on to say for the Alanine system KoD becomes 1 when sigma0_dih = 1.   please can i get a clarification

[jwjung]

Could you let us know the chapter number of tutorial to understand your question easily?

[obasekia]

Sorry it was about using Gaussian Accelerated MD simulation. Choice of using sigma0_dih and sigma0_pot. Tutorial 12.4

[oshima]

Hi, obasekia,

If k0D is lower than 1.0, sigma0_dih should be changed to increase k0D. However, for the ala3 system, k0D is already ~1.0 after sigma0_pot is determined. If you increase sigma0_dih to 2.0 or 3.0, k0D would become 1.0 (the upper limit), which means that the boosting is too strong for accurate reweighting. The best value for sigma0_dih is the value that k0D may or may not exceed 1.0.

Thanks,
Hiraku Oshima

[obasekia]

Thanks for the reply