[CP2K-user] [CP2K:19645] Impropers not understood by cp2k

[samuele...@hotmail.it]

Dear All, 
I am wondering whether you can help with the following issue.
I am having a problem with the charmm PARMTYPE file. In particular, I found 
that in the IMPROPER section cp2k does not contemplate the possibility of 
having two (or more) impropers with the same atom types but different 
parameters.

Attached is an example, where you can see that, for instance I have: 
C6     Cc     Cc     C6     2.6784177820267687     0     0.0
C6     Cc     Cc     C6     2.6784177820267687     0     -120.0
C6     Cc     Cc     C6     2.6784177820267687     0     120.0
...
Cc     Cc     C6     C1     2.6784177820267687     0     180.0
....

cp2k only stores the first entry until a different set of types is found 
(several lines below). So it does not quite understand that the second 
entry has a equilibrium angle of -120 deg and not 0 deg. 
I am wondering if there is a solution besides the obvious thing of using 
different types for all the different impropers. 

Attached is an example I am using  where you can see that the energy of the 
impropers is huge exactly because they are not read properly. 

Thank you very much in advance for all your suggestions. 
Best regards, 
Samuele





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