Hello,
I have a query regarding searching TS using QMERA. I am working on a protein(enzyme) ligand complex and I have optimized both the reactant and product of the reaction catalyzed by the enzyme using QMERA. Now, I want to calculate the TS for the reactant and product using QMERA. The problem that I am facing is that my system has a large MM region (since it's a protein) and small QM region (ligand and active site residues). Because of the MM region I have getting atoms in range of 1000s to match in order to generate a reaction preview. It is impossible to match them all manually and autofind option doesn't seems right, as I have to manually match atoms for QM region. Can anybody tell me how I solve this issue?
P.S. I hope the description of my problem is clear..
Regards
BH
I have a query regarding searching TS using QMERA. I am working on a protein(enzyme) ligand complex and I have optimized both the reactant and product of the reaction catalyzed by the enzyme using QMERA. Now, I want to calculate the TS for the reactant and product using QMERA. The problem that I am facing is that my system has a large MM region (since it's a protein) and small QM region (ligand and active site residues). Because of the MM region I have getting atoms in range of 1000s to match in order to generate a reaction preview. It is impossible to match them all manually and autofind option doesn't seems right, as I have to manually match atoms for QM region. Can anybody tell me how I solve this issue?
P.S. I hope the description of my problem is clear..
Regards
BH
