[CP2K-user] Something about Biochemical Tutorial

[Tianshu Jiang]

Hi everyone,

There is some problem when running this tutorial about biochemic 
<https://www.cp2k.org/howto:biochem_qmmm> . 
Following instruction in that page , I installed Ambertool and alter LJ 
parameter in complex.prmtop file, but after typing 
changeLJSingleType :*@HO 0.3019 0.047

Ambertool reported an error: *No atoms selected in : *@HO. Nothing to do.*

I'm not an Amber user, the meaning of that command is not so explicit. I 
guess the command wants to change parameter of O-H bond.  

I used the unchanged parameter file complex.prmtop in third part of that 
tutorial : monitor running. Then cp2k report a problem: 
*geometry wrong or emax_spline too small.*

*It *is believed that this problem is caused by improper filed parameter. 
So how should I correct the reported problem by ambertool ?


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