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Re: Units of sigma and epsilon

From: Jean-Noël Grad
Subject: Re: Units of sigma and epsilon
Date: Mon, 9 Mar 2020 11:21:11 +0100
User-agent: Mozilla/5.0 (X11; Linux i686; rv:68.0) Gecko/20100101 Thunderbird/68.5.0

Dear Raghav,

The unit system is taken from Fuentes-Azcatl and Barbosa 2016 ( Sigmas are in Angstroms, epsilons in kbT. You'll find more details in tutorial 02 part 1 section 6 ( and its solutions scripts for the P3M method or in tutorial 02 part 2 ( for the ELC method. The paper shows how this NaCl forcefield was parameterized and validated.


On 3/9/20 11:02 AM, Raghvendra Singh wrote:
Dear EspressoMD users,

I have been trying some examples from espressmd sample directory and would like 
to know what are the units of sigma and epsilon in the 
script for colloids.
I am planning to run simulations on large colloidal particle of diameters 
ranging from 100-500nm.
if someone can provide me details regarding the unit system used in the then I can adapt to the unit system with parameters 
for large colloidal particles.

if someone can help me out regarding parametrization of large colloidal 
particle (not the raspberry model but simple point particle of LJ-kind).

Thanking you


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