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 ?

05 June 2018 4,213 0 View

Docking of a drug molecule to a protein in Autodock.

04 May 2017 9,018 1 View

Is it possible to do molecular dynamics in Gaussian 16?

Gaussian 16 direct calculation of molecular dynamics.

02 March 2017 2,124 1 View

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

02 March 2017 6,344 1 View

What is the chemical structure of actylcholine?

What is the structure of acetylcholine?

02 March 2017 9,064 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?

31 December 2016 8,456 1 View

Raman spectra citalopram hydrobromide

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

09 October 2016 4,119 2 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.

07 August 2016 3,063 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

07 August 2016 2,337 0 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...

31 December 2015 227 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View