Atiya Banerjee

7 Questions 23 Answers 0 Followers

Questions related from Atiya Banerjee

Calculating Overlap potentials in Gaussian?

All, I wish to calculate the donor acceptor interaction parameter for my systems containing an organometallic molecule in complexation with a cation. For that, I need the molecular overlap...

06 June 2019 7,309 1 View

P450 Energy minimization?

Hi all, I am trying to setup MD calculations for my P450 structure (pdb attached). I utilized AmberTools to generate a topology and then converted it to Gromacs format using ParmEd. When I start...

04 April 2019 7,235 7 View

QM/MM Setup?

Hi, I am planning to setup QM/MM calculations for my research that involves P-450 complexes and some organic substrates. Please help me in determining which approach to use and possibly a sample...

03 March 2018 588 3 View

How do I specify different basis sets for different elements in Gaussian?

I am optimizing a system containing cations in the presence of iron porphyrin in Gaussian. Using the recommended basis set 6-311g+(d) is turning out to be very computationally expensive. Can...

12 December 2017 5,095 0 View

Functional relationship by SVM?

Please help with sources for classifying functional relationship using Support vector Machines

12 December 2014 207 3 View

How can I optimize the NARX neural network?

Give suggestions for optimizing a NARX neural network to fit UASB reactor data. Is there any improved algorithms to incorporate into it such as GA?

08 August 2014 9,093 12 View

Can anyone help with chaotic time series prediction?

How can the training of NARX models be improved to give better predictions, and in that case, what would an ideal method be to predict a chaotic time series? How would the above be implemented?

08 August 2014 3,935 7 View