[CP2K-user] [CP2K:21618] CONSTRAINT WARNING WITH PSF/PDB

[Ben siu]

Hi everyone, I am facing tremendous frustration with this problem. I am 
trying to constraint a COLVAR (defined in SUBSYS). The input manual 
mentioned to include either the MOLNAME or MOLECULE. 

I started off using AMBER TOPOLOGY FILES and the initialization stages 
failed with "| Error in constraints setup!
| A constraint has been defined for a molecule type 
| but the atoms specified in the constraint and the atoms defined for 
| the molecule DO NOT match! 
| This could be very probable due to a wrong connectivity, or an error 
| in the constraint specification in the input file. 
| Please check it carefully! " 

After reading a related post on: 
https://groups.google.com/g/cp2k/c/IwsUR_RrDbk/m/YYO4fTrQUIwJ , I did a 
fake run as suggested to dump the PSF and PDB and edited my PSF files to a 
unique SEGNAME (I decided to change it from MOL9 to SEGS). From the verbose 
output it looked like this: 1228. Molecule kind: _QM_SEGS Number of atoms: 
33
Atom Atomic kind name 
1 P1 
2 O29 
3 O29 
4 OS5 
5 CI 
6 H113 
7 H113 
8 CT26 
9 H136 
10 OS7 
11 CT21 
12 H24 
13 N*3 
14 C1 
15 H56 
16 NB2 
17 CB2 
18 CA13 
19 N23 
20 H17 
21 H17 
22 NC2 
23 CQ2 
24 H52 
25 NC5 
26 CB6 
27 CT28 
28 H110 
29 CT24 
30 H126 
31 OH5 
32 HO3 
33 OS4 
The name was automatically generated: T 
Number of molecules: 1 
Molecule list: 1228 
Number of bonds: 36 
Number of bends: 64       

Below are all the combinations I tried and still got the error: 
MOLNAME: MOL9, _QM_MOL9, SEGS, _QM_SEGS, U (residue name –for the sake of 
testing)
MOLECULE: 1228, 9 (becuz MOL9) 

Can anyone help and tell me what actually do these two keywords need? 
Many Thanks

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