FIST - Morse coulombic subtraction and Genpot Funtion units

[zuohen... at gmail.com]

I have the same question. Did you implement the coulombic subtraction for 
morse potential successfully?

在 2017年11月20日星期一 UTC+8上午6:38:15，ganta.... at gmail.com写道：
>
> Dear CP2K team/users,
>
> I am trying to use FIST to do GEO_OPT of a box of water molecules. I have 
> following doubts.
>
> 1) How to implement coulombic subtraction in &BONDED --> Morse potential.
>
> In CP2K the morse potential is in the form
>
> *K1*[(1-exp(-K2*(R-R0)))^2-1])* 
>
> But I want to include coulombic subtraction and implement the below form. 
>
> *K1*[(1-exp(-K2*(R-R0)))^2-1]) - D*Q1*Q2/R*
>
> where Q1 and Q2 are charges of the atoms.
>
> Please let me know if it is possible. 
>
> 2) What will be the units of the FUNCTION for below case. Will it be eV or 
> CP2K internal  units? Do we need to adjust the FUNCTION expression manually 
> to match the CP2K internal units (atomic units) ? Please let me know. 
>
>          &GENPOT                                                          
>                                                               
>           ATOMS OWAT OWAT                                                  
>                                                             
>           FUNCTION ((A/(r^12))-(B/(r^6)))                                  
>                                                             
>           PARAMETERS A B                                                  
>                                                              
>           UNITS eV*angstrom^12 eV*angstrom^6                              
>                                                              
>           VALUES  39344.98  42.15                                          
>                                                             
>           VARIABLES r                                                      
>                                                             
>           RCUT [angstrom] $WATERCUTOFF                                    
>                                                              
>         &END GENPOT     
>
> Have a nice day.
>
> Thanks and Regards,
> Prasanth.                                                 
>
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