collective variable restraint

Sun Tao taosun... at
Sun Mar 5 23:29:59 UTC 2017

Dear All:

I am trying to do umbrella sampling for a system. My collective variable is 
defined as a linear combination of the z-coordinates of some atoms, as the 

        VARIABLES CV1 CV2 CV3 CV4 CV5 CV6 CV7 CV8 CV9 CV10 CV11 CV12 CV13 
CV14 CV15 CV16 CV17 CV18 CV19 CV20 CV21 CV22 
        ERROR_LIMIT 1.0E-8

and add one harmonic potential to the defined collective variable:

    TARGET [bohr] 40.0
    COLVAR 1
      K [kcalmol] 10.0

Somehow the simulation failed with "CPASSERT failed" information, and by 
checking the trajectory, I find many atoms are flying away out of scope. I 
guess this is due to  "INTERMOLECULAR .TRUE." statement? Shall I include 
all the atoms involved in the collective variable into a defined molecule 
in the input file? The input files are attached in the information. Please 
take a look and any feedback would definitely help me to figure it out.

Thank very much !

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: new_complete.cp2k.inp
Type: chemical/x-gamess-input
Size: 7718 bytes
Desc: not available
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Type: chemical/x-xyz
Size: 52491 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list