Diship Srivastava

6 Questions 3 Answers 0 Followers

Questions related from Diship Srivastava

How to do search if a molecular structure is in zinc or chembel database using rdkit?

I have a list of organic sugar based molecules containing upwards of 20000 molecules in smiles format. I want to search if these molecular structures exist in molecule databases like zinc or...

29 June 2021 2,173 2 View

How to enforce periodic boundary condition in quantum espresso?

I want to enforce periodic boundary condition in quantum espresso. What changes do I have make in input file?

23 October 2020 6,385 2 View

How to find reductive elimination of hydrogen transition state in gaussian ?

I am working on finding a transition state of reductive elimination of hydrogen from an Ir based catalyst. Here Ir reduces from +3 to +1 and hydrogen gas is formed. I can find transition states...

22 October 2020 8,987 0 View

How to search for transition state along a single degree of freedom in gaussian?

I am doing a ts search for a reaction involving Ir catalyst. I have obtained optimized structure for reactant and product. This step involves rotation of a dihedral like in butane gauche anti...

20 September 2020 7,200 3 View

Running average in xmgrace?

How do i calculate running average in grace? An example will be most helpful.

27 August 2020 5,919 2 View

How good are the input files generated by CHARMM GUI for a namd simulation?

I am generating a POPC bilayer in CHARMM GUI. It generates input file for namd. Can these files be used for a complete namd simulation from minimisation to production? If yes, then how good are...

05 December 2019 8,903 3 View