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Re: [lammps-users] SRD energy calculations

# Re: [lammps-users] SRD energy calculations

 From: Steve Plimpton Date: Tue, 13 Jun 2017 08:36:19 -0600

pe*atoms/count(big)

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.

Steve

On Mon, Jun 12, 2017 at 5:31 PM, John Smith wrote:
Hello,

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

Sincerely,
John

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