bond-boost method

Vasp transition state theory tools

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LukeGu11
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Joined: Thu Dec 20, 2018 2:31 am

bond-boost method

Post by LukeGu11 »

Dear professor,

I want to use the vtsttools to do some hyperdynamics simulations. I found that in your source code there was a file named bbm.F. However, I can't find any information about the bond-boost method in your vtst website. I don't konw how to set the parameters in INCAR.

Could you please give me some suggestion on applying bond-boost method through vtsttools?

Best regrads,
Luke
graeme
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Re: bond-boost method

Post by graeme »

This is a very good point - I didn't even realize that the bond boost method as implemented in the VTST code was not documented. We now use our EON code to run hyperdynamics with energy and forces from vasp. But anyway, it should be documented. From what I remember, the variables are consistent with the paper describing the method: R. A. Miron and K. A. Fichthorn, J. Chem. Phys. 119, 6210 (2003)

The default parameter values are below.

QRR =0.5_q (q in the paper)
PRR =0.90_q (P1 in the paper)
RCUT =3.0_q (maximum distance defining a bond)
LBBM =.FALSE. (turn the method on/off)
DVMAX =0.3_q (delta V_max in the paper)
RMDS =2000 (regular MD steps before the BBM is turned on)

You can also, optionally, set the number of biased atoms (NBAS) and a list of biased atoms (BALIST).
I'll check with the person who wrote the code to see if there is better documentation.
LukeGu11
Posts: 2
Joined: Thu Dec 20, 2018 2:31 am

Re: bond-boost method

Post by LukeGu11 »

Thanks a lot for your help!
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