Step 2. Searching Parameters
This step provides three alternative algorithms to perform conformational searches.
Each algorithm requires different parameters. You will be asked to provide them accordingly.
1) Random search. Generate N conformations by randomly rotating the single bonds and then energy minimize.
2) Replica exchange. Perform an MD simulation with the replica exchange technique to search the conformations in gas phase or with implicit or explicit solvent models.
3) Random DFT. Similar to method 1) but will minimize with DFT methods. Suitable for compounds with metal atoms
Please start from "Step 1. Upload a compound"
1) Random search. Generate N conformations by randomly rotating the single bonds and then energy minimize.
2) Replica exchange. Perform an MD simulation with the replica exchange technique to search the conformations in gas phase or with implicit or explicit solvent models.
3) Random DFT. Similar to method 1) but will minimize with DFT methods. Suitable for compounds with metal atoms
Please start from "Step 1. Upload a compound"
