FIST - Morse coulombic subtraction and Genpot Funtion units

[zuohen... at gmail.com]

Thank you very much.

在 2018年3月14日星期三 UTC+8下午7:43:41，ganta.... at gmail.com写道：
>
> Hi Zuohen,
>
> I think it is not implemented in CP2K yet (not sure), so I am using 
> different water model that does not require coulombic subtraction. 
>
> Have a nice day.
>
> Thanks and Regards,
> Prasanth. 
>
> On Monday, March 12, 2018 at 1:07:22 PM UTC+1, zuoh... at gmail.com wrote:
>>
>> 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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