My VLS screen stopped and I want to restart at the next ligand - how can I do this?

[Andrew Orry]

Q.

My VLS screen stopped and I want to restart at the next ligand - how can I do this?

A.

 You can look in the docking_projectname.ou file and you will see at the end the last chemical docked.

e.g. #9

SCORES> No 9 Nat= 59 Nva= 6 dEhb= -1.880511 dEgrid= -33.477320 dEin= 14.901500 dEsurf= 13.567739 dEel= 13.643638 dEhp= -10.132321 Score= -13.302162 mfScore= -183.598849, dTSsc= 1.972459 Name= C29H22Cl2NO5

You can restart from the next chemical

- Docking/Open Project

- Docking/Run Batch --> choose local VLS Batch and then in the From entry add the next ligand number e.g. in this case 10