[CP2K-user] Preparing input file for mm/forcefield section

Amit Gupta am... at outlook.in
Fri Jun 7 14:21:35 UTC 2019


1.)  How do you guys usually provide input parameters for classical force 
fields. All the examples use amber or charmm standard files, but I am 
struggling to find a simple programm to convert my data files in 
appropriate format. Is there any simple simple tool to do the same? I have 
considerable experience on LAMMPS and TopoTools, so I would prefer 
something similar to generate parameter and topology files.

2) currently I wrote a simple python script to convert my lammps file for a 
cp2k input file, and i contains sections in following way:
            &charges 
                -0.4
                0.1
                0.1
                0.1
            &end charges
            &bond
                kind amber
                atoms C1 H11
                k 100.0
                r0 1.0
            &end bond
....
&nonbonded
&lennard-jones
    atoms C1 C1
    epsilon 119.8
    sigma 3.405
    rcut 8.4
&end lennard-jones
&lennard-jones
    atoms C1 H11
    epsilon 119.8
 
&end lennard-jones
....
Goes on for 600 lines or so 

doing so I can get energy values, so technically its not wrong, but I get 
several of such warnings:

 *** WARNING in force_fields_all.F:3011 :: Multiple NONBONDED declaration: 
***
 *** H14 and H24 OVERWRITING!                                              
***

what does this mean?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190607/781bb72a/attachment.htm>


More information about the CP2K-user mailing list