To extend simulation to 50ns more, just run these two commands
gmx convert-tpr -s md_0_1.tpr -extend 50000 -o md_1_2.tpr
gmx mdrun -deffnm md_1_2 -cpi md_0_1.cpt -noappend
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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