Partha Sarathi Sengupta

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 ?

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 4,287 0 View

Docking of a drug molecule to a protein in Autodock.

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 9,108 1 View

I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed?

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 6,419 1 View

Is it possible to do molecular dynamics in Gaussian 16?

Gaussian 16 direct calculation of molecular dynamics.

03 March 2017 2,234 1 View

What is the chemical structure of actylcholine?

What is the structure of acetylcholine?

03 March 2017 9,135 0 View

What information can we get from ADMP calculation using Gaussian 09W?

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 8,573 1 View

Raman spectra citalopram hydrobromide

Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?

10 October 2016 4,188 2 View

Is there any reference for the ir spectra of 1,5 dihydroxy 9,10 anthraquinone?

IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone

08 August 2016 2,407 0 View

Is there any references for IR spectra of Is there any references for 1,5 dihydroxy 9,10 anthraquinone? The IR spectra is needed?

Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.

08 August 2016 3,158 2 View

MP2 SCRF

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 294 0 View

Is there anyone who can share the references containing the UV-VIS and IR spectra of 1,3-dihydroxyanthraquinone?

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 8,947 3 View

Any advice on Proton transfer (shuttle)?

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 1,726 2 View

By which methods can we get data on Fe(II) -C bonds in [Fe(CN)6](4-), and whether it is longer than that in [Fe(CN)6](3-).

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 462 0 View

What will be the fate of 5-hydroxy histidinyl radical in neutral condition?

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 1,955 0 View

Does anyone have experience with running the IRC calculation on the transition state and getting the following message?

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 2,991 4 View

How is the initial input d(CpTpCpTpG*pTpCpTpCp) drawn for MD or DFT calculation?

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 2,791 1 View