Akshay Bhatnagar

3 Questions 2 Answers 0 Followers

Questions related from Akshay Bhatnagar

How do I increase OPT STEP in an QUANPOL run?

I am performing QM/MM using Qunapol. The default steps of quanpol optimization is 10000 but i want to perform the optimization for 100 ps with 1 time step = 1fs, therfore, i have increased the...

01 December 2015 4,170 3 View

How can I develop a simulation box from a single molecule?

I have a single molecule of benzene, now i want to create a box of benzene molecules [around 256 molecules] , to use it as a non-standard solvent for MD simulation. Can anyone please let me know...

06 May 2015 9,577 5 View

Agglomerative hierarchical clustering

Is there any free software or online tool that can perform agglomerative hierarchical clustering?

19 November 2014 5,094 5 View