Hi,
I have already asked this question in the forum, but I haven't got any response so far. I am interested in finding the TS for an enzyme using QMERA. Since my system consist of around 290 amino acids ie. with more than 1500 atoms for reactant and product, I find it difficult to manually match the atoms between reactant and product. Can anybody tell me how can I perform atom matching in QMERA for large number of atoms? Also, I cannot rely on autofind option, as it may match wrong atoms of the QM region.
Regards
BHARAT
I have already asked this question in the forum, but I haven't got any response so far. I am interested in finding the TS for an enzyme using QMERA. Since my system consist of around 290 amino acids ie. with more than 1500 atoms for reactant and product, I find it difficult to manually match the atoms between reactant and product. Can anybody tell me how can I perform atom matching in QMERA for large number of atoms? Also, I cannot rely on autofind option, as it may match wrong atoms of the QM region.
Regards
BHARAT
