Date: Sat, 8 Nov 2025 15:33:36 +0530
Hi team,
I am using gmx_MMPBSA 1.6.4, MMPBSA version 16.0 and AmberTools: 20.
I am having the following error while running this input file
&general
sys_name="3D-RISM",
startframe=5,
endframe=8,
/
&rism
polardecomp=0, tolerance=0.001, rism_verbose=2, closure="kh"
/
I want to run it on my gromacs trajectories. Other runs on MmPbsa and
Mmgbsa and NMA and IE have fun successfully on the same complex
trajectories.
Attached is the error screenshot. Kindly guide how to proceed.
Thanks and regards,
Dr. Ruchika
Senior Post Doc
University of Arizona
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