Titon Saha

3 Questions 4 Answers 0 Followers

Questions related from Titon Saha

How can I restart a Gaussian calculation from its endpoint?

I was running an optimization+frequency calculation of a metal-containing compound on G16W. After running the job for several hours one of my mates mistakenly stopped the Gaussian running window....

05 April 2020 2,732 7 View

How can I perform Molecular Docking of Metal based drugs/Complexes with Proteins?

I tried on Autodock (on PyRx). But Autodock is showing "ATOM syntax incorrect" for the metal atom. Please, suggest by using which software I can perform docking of Metal complexes & if...

23 February 2020 9,072 3 View

Which basis set should I use for Cysteine metal complexes in Gaussian?

I am trying to work with some metal (Fe,Zn,Pb,Hg,Cd) complexes of Cysteine in Gaussian16. I tried B3LYP/6-311++G for Fe & Zn and B3LYP/LanL2DZ for other complexes. Am I in the right track?...

30 August 2019 3,419 5 View