[CP2K-user] [CP2K:17205] Epsilon and sigma values

[Krack Matthias (PSI)]

Dear Upasana

For the Lennard-Jones potential, you can find many test inputs in the folder cp2k/tests/Fist like this one<https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-1-1/argon.inp>, in which the LJ parameters SIGMA<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#SIGMA> and EPSILON<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#EPSILON> are defined.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Upasana Nath <upa.riki at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 22 June 2022 at 12:26
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17202] Epsilon and sigma values

Dear all,
I am new to CP2K. Can you please help how I can find the sigma and epsilon values for my MD calculation? and how can I define the forcefield or FIST takes care of all.


Regards
Upasana
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