GROMACS version: 2024.1
GROMACS modification: No
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I had successfully installed gmxMMPBSA but I get the error, while running gmx_MMPBSA_test with the code - gmx_MMPBSA_test -f /home/user/Documents -n 10
The statement of error -
Traceback (most recent call last):
File “/home/khaten/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA_test”, line 5, in
from GMXMMPBSA.app import gmxmmpbsa_test
File “/home/khaten/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py”, line 27, in
from GMXMMPBSA import main
File “/home/khaten/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py”, line 31, in
from GMXMMPBSA import utils, version
File “/home/khaten/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/utils.py”, line 43, in
import pandas as pd
File “/home/khaten/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/init.py”, line 29, in
from pandas._libs import hashtable as _hashtable, lib as _lib, tslib as _tslib
File “/home/khaten/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/_libs/init.py”, line 13, in
from pandas._libs.interval import Interval
File “pandas/_libs/interval.pyx”, line 1, in init pandas._libs.interval
ValueError: numpy.dtype size changed, may indicate binary incompatibility. Expected 96 from C header, got 88 from PyObject
Help me to resolve please …