[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?
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