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Re: [lammps-users] Reading Energy in Custom Pair Function
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Re: [lammps-users] Reading Energy in Custom Pair Function


From: Andrew Jewett <jewett@...1937...>
Date: Fri, 16 Jun 2017 22:55:47 -0700



On Jun 16, 2017 5:45 PM, "S M" <smatrix_2012@...8...> wrote:
Hi,

I am writing a custom pair potential, where I first need to read the energy of every particle

Can you clarify what you mean here?
Is the pair style you are writing not already calculating the (pair contribution to) the energy per particle?  (... that is...excluding many-body forces or long range electrostatics.... Are you using these?) 
What contributions to the energy do you mean?
Contributions to the energy from bonds, angles, dihedrals... containing that atom?  (What about fixes like "fix spring" or "fix wall"?)


the custom pair potential is applied, and then apply the custom pair potential to certain particles based on their energy readings.

I am guessing that I need to use the "pair->vdW" command.

?
This is not an input script command (and this string does not appear anywhere in the source code)


Can anybody suggest a definite strategy in terms of writing necessary codes?

My guess would be what you are trying to do is not easy to do in a general way.  But perhaps if you clarify what you want, someone can suggest something.

Cheers

Andrew



S


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