[DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat

[Ben Hourahine]

Hello Simin,

the coupling is relatively insensitive, so approximate the highest
vibrational frequency of the system will work OK.

I would suggest testing the effect of the time step though, as 
depending on the properties you are interested in 0.5 fs seems a bit
long for C-H bonded systems (the thermostating will reduce sensitivity a
bit though, as accuracy in energy conservation is not required).

Regards

Ben

On 03/06/2020 15:32, simin pahlavi wrote:
> Dear DFTB users,
> I have a question regarding Nose Hoover thermostat and I appreciate
> any help.
> I am performing Md using DFTB over a system of hydrocarbons ( C-H
> bonds) and the time step is set to 0.5 fs. 
> I was wondering if the CouplingStrength [cm^-1] = 3000 in thermostat
> is a good choice here.
> Thanks in advance,
> Simin
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmailman.zfn.uni-bremen.de%2Fcgi-bin%2Fmailman%2Flistinfo%2Fdftb-plus-user&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7Cc518157986f241b1d54a08d807caeea0%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637267915448161047&sdata=MWCnqyCFwj7EanpRcucK6nOgc2A%2BuAW%2FR5R41Xg%2B4Uk%3D&reserved=0

-- 
        Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
              John  Anderson  Building,
          107 Rottenrow, Glasgow G4 0NG, UK.                    
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200604/10e6281b/attachment.htm>