Why whole IE segment not considered for ΔG calculation?

Uddipta Ghosh Dastidar

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Jun 22, 2025, 11:21:32 AMJun 22

to gmx_MMPBSA

I selected a 40ns range from my trajectory and performed MMGBSA,
using IE_segment = 100.

Although the interaction entropy of the necessary range is calculated, perhaps the only last part (blue; IE_selected), is used for ΔG calculation.

What to do, to consider the entire range IE for dG calculation?

Thanking you in anticipation.

Screenshot from 2025-06-20 12-27-31.png

mmpbsa.in

mariosergi...@gmail.com

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Jun 22, 2025, 3:33:33 PMJun 22

to gmx_MMPBSA

What version are you using?
Please, consider check the documentation to know how to use the IE

Uddipta Ghosh Dastidar

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Jul 4, 2025, 4:27:59 AMJul 4

to gmx_MMPBSA

I am using v1.6.2.

I followed the documentation, but could not find the solution.

mariosergi...@gmail.com

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Jul 5, 2025, 3:09:38 PMJul 5

to gmx_MMPBSA

I'll try to reproduce the error. Please try updating to version 1.6.4 or the development version and see if the problem persists.

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