[lgd_cluster_bsas] ERROR: object of type 'PosixPath' has no len()?

[lightdock]

[lgd_cluster_bsas] ERROR: object of type 'PosixPath' has no len()?

[lonngxiang]

If you want to simulate a different number of glowworms you must define it during setup. Simply run lightdock3_setup.py -h to get a taste of all available options. But again, it is not a clustering error, it is a concept error. This is the expected behavior.

Ok, thank you for your patience

[JorgeRoel]

You must generate the models before clustering.

[lonngxiang]

You must generate the models before clustering.

lgd_generate_conformations.py ../test1.pdb ../brd4.pdb gso_100.out 10, The main problem is that if you don't fill in 200 at the end, you fill in 10 here, and then the clustering will be wrong; What is the reason for this? Can i customize it

[JorgeRoel]

Why would you want to simulate 200 glowworms but then only consider the first 10? (not even the best 10). GSO will converge into a number of different energy minima, each of them represented by a number of poses. The purpose of clustering here is to select a representative for each of these minima, thus removing redundant solutions. Of course you can customize it by modifying the script at your own risk, though this is not recommended.

[lonngxiang]

Why would you want to simulate 200 glowworms but then only consider the first 10? (not even the best 10). GSO will converge into a number of different energy minima, each of them represented by a number of poses. The purpose of clustering here is to select a representative for each of these minima, thus removing redundant solutions. Of course you can customize it by modifying the script at your own risk, though this is not recommended.

It may be that lightdock3_setup.py automatically generates 200 glowworms in setup.json by default, so follow-up lgd_generate_conformations.py must also be filled in 200, otherwise, there will be an error in subsequent clustering

[JorgeRoel]

If you want to simulate a different number of glowworms you must define it during setup. Simply run lightdock3_setup.py -h to get a taste of all available options. But again, it is not a clustering error, it is a concept error. This is the expected behavior.