[CP2K-user] changing LJ parameters for QM/MM simulation

qi...@gmail.com qing... at gmail.com
Wed Nov 18 15:46:24 UTC 2020


I am going through the QM/MM tutorial: 

To fix some potential problems, it suggested to change
LJ parameters for some hydrogen atom types, which are ZERO
in the original force field:
changeLJSingleType :WAT at H1 0.3019 0.047 
changeLJSingleType :*@HO 0.3019 0.047 
outparm complex_LJ_mod.prmtop 

I am wondering whether this is a standard way to change the LJ parameters 
QM/MM simulations. Any comments are appreciated! 

All the best,
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