16 Questions 17 Answers 0 Followers
Questions related from Partha Sarathi Sengupta
what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?
06 June 2018 4,302 0 View
Friends, I want to do docking of a drug molecule to a protein in Autodock. I a want to convert the Gaussian 09w file to Auutodock. But failed. I have the cartesian coordinate data, is it possible...
05 May 2017 9,124 1 View
I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed? Please specify the methods for 1. Process to download protein from...
03 March 2017 6,434 1 View
Gaussian 16 direct calculation of molecular dynamics.
03 March 2017 2,254 1 View
What is the structure of acetylcholine?
03 March 2017 9,147 0 View
What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?
01 January 2017 8,593 1 View
Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?
10 October 2016 4,203 2 View
IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone
08 August 2016 2,423 0 View
Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.
08 August 2016 3,176 2 View
I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...
01 January 2016 306 0 View
1,3-dihydroxyanthraquinone is named as purpuroxanthin. Is there anyone who can share the references containing the UV-VIS and IR spectra of 1,3-dihydroxyanthraquinone?
12 December 2015 8,957 3 View
How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.
12 December 2015 1,740 2 View
Fe(II) -C bonds in [Fe(CN)6](4-) is longer than that in [Fe(CN)6](3-). By which methods we get these data?
01 January 2015 473 0 View
I am concerned regarding the fate of 5-hydroxy histidinyl radical. In Fenton type reaction OH radical is formed as the oxidative product Histidine adds to OH radical forming 5-hydroxy histidinyl...
10 October 2013 1,968 0 View
It failed saying “Pt 1 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not...
07 July 2013 3,012 4 View
I have a question regarding the drawing of the structure d(CpTpCpTpG*pTpCpTpCp) for DFT calculation in Gaussian 09software. How is the initial input is drawn for MD or DFT calculation?
11 November 2012 2,803 1 View
