[AMBER] Regarding a Problem in TI calculation

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From: Weerawarna Kurukulasooriy, Sandaruwani Tharaka \[CHEM\] via AMBER <amber.ambermd.org>
Date: Sun, 15 Sep 2024 20:24:38 +0000

Hi All,

I’m doing a TI calculation to find the free energy change associated with mutating Nd to Yb in a box of ionic liquid [BMIM][ACT]. I’m using the pmemd version of amber with softcore potentials to Nd and Yb.

I’m getting the following error message and am not sure what to do. Can someone explain to me why it is happening and what I can do to solve this?

Thank you for your help. Let me know if you need any other files.

Kind Regards
Sandaruwani

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Received on Sun Sep 15 2024 - 13:30:02 PDT