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Re: [lammps-users] SRD energy calculations
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Re: [lammps-users] SRD energy calculations

From: John Smith <johnson21smith@...24...>
Date: Tue, 13 Jun 2017 17:08:10 -0500

Thank you for the reply. Additionally, is there a particular reason why for the pure SRD simulations, we used atom_style atomic and for the mixture simulation, style sphere is used? Since I want to use electric field, do I use atom_style hybrid with sphere and charge (or) dipole and charge (or) just charge?


On 13 June 2017 at 09:36, Steve Plimpton <sjplimp@...24...> wrote:

means total PE of system * Natoms (in system) / Natomsbig (# of big atoms)
pe and atoms are thermo keywords (see the thermo_style command)

When this script does thermo output quantities are divided by Natoms
(default for LJ units), settable by themo_modify norm.

So you will effectively get the PE/big-atom, in an average sense.

If you want to sum the pe/atom for just big atoms, see the compute
reduce command.  Or compute ke/atom or variable group function ke(group)

You can just use compute msd for a group of atoms (e.g. big).  See its doc
page for an explanation.


On Mon, Jun 12, 2017 at 5:31 PM, John Smith <johnson21smith@...24...> wrote:

In the examples given under SRD, the calculation of potential energy for big particles is given as

variable pebig equal pe*atoms/count(big)

Here, do 'atoms' stand for the total number of atoms in the system? If yes, is this more of an average value of the PE of group big? Isn't there a way to get the pe of a certain group?

My other question is, I am calculating the vacf and mean square displacement as well using the fixes specifically for group big. Do I need to do this averaging for that as well? This is what I mean:

compute msd all msd
variable msdbig equal msd*atoms/count(big)

or can I just calculate that by doing the following:

compute msd big msd


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