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The resulting .xtc file from unigbsa-md had not water molecules and ions. How to include water molecules and ions in .xtc file. Moreover, when processing pbc with unigbsa-pbc command, I received the following error:
(gbsa) dell@dell-OptiPlex-Tower-Plus-7010:~/Downloads/Uni-GBSA-master/example/1ceb$ unigbsa-pbc -s md.tpr -f md-pbc.xtc -o md-nopbc.xtc -n index.ndx
gmx trjconv -s md.tpr -n index.ndx -f md-pbc.xtc -o md-pbc-1.xtc -pbc mol -ur compact >> /dev/null 2>&1 << EOF
output
EOF
Traceback (most recent call last):
File "/home/dell/anaconda3/envs/gbsa/bin/unigbsa-pbc", line 8, in
sys.exit(PBC_main())
^^^^^^^^^^
File "/home/dell/anaconda3/envs/gbsa/lib/python3.12/site-packages/unigbsa/CLI.py", line 31, in PBC_main
process_pbc(trajfile, tprfile, indexfile=indexfile, outfile=outfile)
File "/home/dell/anaconda3/envs/gbsa/lib/python3.12/site-packages/unigbsa/utils.py", line 117, in process_pbc
raise Exception('Process pbc error: see the %s file for details'%logfile)
Exception: Process pbc error: see the /dev/null file for details
The text was updated successfully, but these errors were encountered:
The resulting .xtc file from unigbsa-md had not water molecules and ions. How to include water molecules and ions in .xtc file. Moreover, when processing pbc with unigbsa-pbc command, I received the following error:
(gbsa) dell@dell-OptiPlex-Tower-Plus-7010:~/Downloads/Uni-GBSA-master/example/1ceb$ unigbsa-pbc -s md.tpr -f md-pbc.xtc -o md-nopbc.xtc -n index.ndx
gmx trjconv -s md.tpr -n index.ndx -f md-pbc.xtc -o md-pbc-1.xtc -pbc mol -ur compact >> /dev/null 2>&1 << EOF
output
EOF
Traceback (most recent call last):
File "/home/dell/anaconda3/envs/gbsa/bin/unigbsa-pbc", line 8, in
sys.exit(PBC_main())
^^^^^^^^^^
File "/home/dell/anaconda3/envs/gbsa/lib/python3.12/site-packages/unigbsa/CLI.py", line 31, in PBC_main
process_pbc(trajfile, tprfile, indexfile=indexfile, outfile=outfile)
File "/home/dell/anaconda3/envs/gbsa/lib/python3.12/site-packages/unigbsa/utils.py", line 117, in process_pbc
raise Exception('Process pbc error: see the %s file for details'%logfile)
Exception: Process pbc error: see the /dev/null file for details
The text was updated successfully, but these errors were encountered: