[CP2K-user] reproducing electrostatic energy of NAMD using CP2K FIST (AMBER force field)

[SharonJXY]

Dear group members (especially to whom is familiar with AMBER03 in CP2K)

I need to carry out trajectory replay to evaluate the total energy. 
Currently I have been stuck for a while in reproducing the NAMD total 
energy using CP2K FIST. The bottom line is at least I should reproduce the 
electrostatic part correctly. 

I have tuned different Ewald parameters but it does not improve much. I 
think something else must be wrong. Therefore I hope to get some help from 
whom is familiar with AMBER force field in CP2K.

My system consists of a protein in a box of water, and my topology is in 
AMBER format created from LeaP. Here I am attaching CP2K input and NAMD 
input , and I hope to get some help from you.

Many thanks,
Sharon
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