prime gbsa from trajectory
#$SCHRODINGER/run python /opt/schrodinger2018-1/mmshare-v4.1/python/common/thermal_mmgbsa.py desmond_md_job_ligand1_pose5_covalent_openform_5ns_23april-out.cms -step_size 4 -NJOBS 4
without password: ssh-keygen [WITHOUT entering any passphrase] ssh-copy-id user@remote-host (example: ssh-copy-id altair) nohup rsync...
Here are the quick commands, you need to make sure right python version: also note that rdkit need separate conda environment,...
ligand output poses of the autodock can be converted into the pdb by the following bash code (available at dlg2pdb/dlg2pdb.sh at master ·...
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