How to get the vectors for each atom of all vibrational modes in IR spectra calculation in Materials-Studio CASTEP ?

I am simulating crystal structures of tricalcium silicate, dicalcium silicate, etc. to obtain the IR spectra of the molecules using CASTEP. When I do the Anaylsis of the IR spectrum, I can see all...

09 October 2017 5,936 4 View

How can I run a simulation of 2 or more molecules (in a cluster form) connected by intermolecular Hydrogen-bonds in Gaussian software?

I want to simulate the vibrational frequencies of a cluster of molecules (2, 3 or 4 molecules) connected by Hydrogen bond in Gaussian Software. But I am getting an the following error...

03 April 2015 7,339 10 View

How can one calculate charge and multiplicity of Dicalcium Silicate and Tricalcium Silicate?

02 March 2015 1,673 4 View

Can the effective mass of an electron or a hole be greater or less than it's actual mass?

For electron (or a hole) of a particular semiconductor (element or compound) how does the effective mass relate to the actual mass?

09 October 2014 6,872 10 View

If I know the space group of a crystal structure of a chemical, how do I find out the point group of a single molecule?

I want to do DFT simulations of the full crystal structure as well as a single molecule of a chemical (organic). I have completed the full crystal simulations and want to check the changes in the...

03 April 2014 7,263 4 View

How can you save the Vibrational Mode animations as movies?

I am doing full crystal simulations in Crystal09 software and seeing the vibrational modes in Moldraw/Jmol visualization softwares. I want to save the vibrational modes as a movie file. How to go...

02 March 2014 2,216 5 View

Can GaussView software be used competently to draw crystal structure of organic and various other bio-molecules?

I am interested to study the Far -Infrared resonances of molecules and for that I intend to simulate the crystal structures. Thanks.

06 July 2013 6,821 18 View

Where can I find the crystal structure of 2-Formylbenzonitrile, 3-Formylbenzonitrile, and 4-Formylbenzonitrile?

How are multiple molecules connected for the isomers? I am trying to get the details because I want to check the simulations in a DFT Software and match with my experimental results. I found a...

05 June 2013 7,723 6 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

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

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View