Akshay Bhatnagar

6 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 4,253 3 View

How to use Quanpol in Gamess for QM/MM calculations?

I have a big pdb file of atoms around 3500, I want to perform QM/MM calculations using Quanpol intergrated with the latest version of GAMESS-US. I have 123 atoms in QM and remaining in MM. I have...

18 September 2015 5,597 0 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 9,626 5 View

Is there any method to calculate bond dissociation energy through quantum chemical calculations?

I have a system with around 300 atoms (a disulfide bond in the center). I would like to calculate the bond dissociation energy of this disulfide bond. Is there any method other than excitation, to...

18 March 2015 9,907 4 View

Agglomerative hierarchical clustering

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

19 November 2014 5,147 5 View

How can I continue achieving an an increasing number of atoms for NBO analysis?

Hello everyone I need to perform NBO analysis for my system having 267 atoms. I found that by increasing the MAXATM and MAXBAS in the gmsnbo.src files, I can perform this analysis. But when I keep...

09 September 2014 9,571 0 View