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[lammps-users] inconsistent vdWaals-parameters Force field parameters for element CA
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[lammps-users] inconsistent vdWaals-parameters Force field parameters for element CA


From: 11637044@...730...
Date: Fri, 7 Jul 2017 22:06:07 +0800 (GMT+08:00)

Hi all,

I want to use ReaxFF force field to simulate the oxidation of β-isophorone with the presence of Cu-Salen as a catalyst. I got a force field that contains the elements of my simulation(C/H/O/N/Cu).

 Psofogiannakis G M, Mccleerey J F, Jaramillo E, et al. ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers[J]. Journal of Physical Chemistry C, 2015, 119(12):6678-6686. (CHONSSiCaCsKSrNaMgAlCu.ff)


And when I run the simulation, I got warnings like this:



Warning: inconsistent vdWaals-parameters
Force field parameters for element CA
indicate inner wall+shielding, but earlier
atoms indicate different vdWaals-method.
This may cause division-by-zero errors.
Keeping vdWaals-setting for earlier atoms.

Warning: changed valency_val to valency_boc for X


I don't understand what "CA" means.(Ca?) Do these warnings mean that this force field is not suitable for my simulation?


Thank you very much.


Luyi Ji