[CP2K-user] [CP2K:16972] Change hydrogen mass for molecular dynamics

[Krack Matthias (PSI)]

Hi Raghav

Your guess is correct.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Raghav <raghavsaxena24 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Friday, 13 May 2022 at 17:20
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:16971] Change hydrogen mass for molecular dynamics

Hi Matthias,

Thank you for the response. I assume the unit is "amu" as that is not highlighted in the manual.

Best Regards,
Raghav Saxena

On Friday, 13 May 2022 at 00:34:52 UTC-4 Matthias Krack wrote:
Dear Raghav

you can define the atomic mass for an atomic kind with the MASS<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MASS> keyword in the &KIND section.

HTH

Matthias

From: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of Raghav <raghavs... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Friday, 13 May 2022 at 04:33
To: "cp... at googlegroups.com" <cp... at googlegroups.com>
Subject: [CP2K:16961] Change hydrogen mass for molecular dynamics

Dear cp2k community,

Is it possible to change mass of hydrogen to that of deuterium or tritium for AIMD simulations? I want to use heavier hydrogen isotopes to leverage larger time step.

Best Regards,
Raghav Saxena
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