Adding an external spring to an MD simulation

[amruthesht]

Hi all,

I was trying to attach a few particles (or center of masses of molecules) in my simulation box to a stiff spring acting as an external force on my system. I see that such functionality is available through hoomd.hpmc.external.field.Harmonic for the hpmc module. I was wondering if anything similar is available for the md module or if there is a workaround with existing classes and functions.

Any help will be greatly appreciated. Thank you!

Best,
Amru

[tcmoore3]

Hi Amru,

The way to do this in MD is to add additional particles to your system to act as restraint sites and add the appropriate bonding potentials between them and your particles to restrain. See this how-to page for the general recipe.

Best,
Tim

[amruthesht]

Thank you very much, that was very helpful and worked out well!

[tcmoore3]

Hi Amru, The way to do this in MD is to add additional particles to your system to act as restraint sites and add the appropriate bonding potentials between them and your particles to restrain. See [this how-to page]( https://hoomd-blue.readthedocs.io/en/latest/howto/compute-the-free-energy-of-solids.html) for the general recipe. Best, Tim

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On Sun, Mar 17, 2024 at 7:15 PM Amruthesh Thirumalaiswamy < ***@***.***> wrote: Hi all, I was trying to attach a few particles (or center of masses of molecules) in my simulation box to a stiff spring acting as an external force on my system. I see that such functionality is available through hoomd.hpmc.external.field.Harmonic for the hpmc module. I was wondering if anything similar is available for the md module or if there is a workaround with existing classes and functions. Any help will be greatly appreciated. Thank you! Best, Amru — Reply to this email directly, view it on GitHub <#1744>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABMLTGCBNHV4J7VP4IKHV23YYYP2BAVCNFSM6AAAAABE2SY6BOVHI2DSMVQWIX3LMV43ERDJONRXK43TNFXW4OZWGM4DQNZYGA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>