TREMD in i-pi
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Arzoo Jangra
Oct 13, 2025, 2:48:37 AMOct 13
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Hello folks,
I am trying to do T-REMD(replica Exchange Molecular Dynamics) in i-pi. I have attached the screenshot of my .xml file. I don't understand how to specify the temperature range in this file and if my input file is correct. I am new to it and it is a bit overwhelming. kindly help regarding the issue.
Thanking You
Sincerely
Arzoo
Venkat Kapil
Oct 13, 2025, 3:38:37 PMOct 13
to ipi-users
Hi Arzoo,
You can refer to the following example to see how temperatures are included: https://github.com/i-pi/i-pi/blob/main/examples/features/replica_exchange/remd_liquid_water/input.xml
Please see how far you can get with that. If the input.xml results in an error, try to fix it using the guidance here: https://docs.ipi-code.org/troubleshooting.html
If you are still unable to get it to work, feel free to post here with your input.xml, the exact commands you used to run the simulation, and the error log, so that, if need be, we can try to reproduce the issue.
Kind regards,
Venkat
You can refer to the following example to see how temperatures are included: https://github.com/i-pi/i-pi/blob/main/examples/features/replica_exchange/remd_liquid_water/input.xml
Please see how far you can get with that. If the input.xml results in an error, try to fix it using the guidance here: https://docs.ipi-code.org/troubleshooting.html
If you are still unable to get it to work, feel free to post here with your input.xml, the exact commands you used to run the simulation, and the error log, so that, if need be, we can try to reproduce the issue.
Kind regards,
Venkat
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