Can anyone help me on how to get coordinates of cardanol (C21H36O)?

04 May 2017 1,749 3 View

How to select the best basis sets to use in quantum chemical computations?

I want to compute electronic and vibrational properties of inorganic compounds using CCSD(T) method.

31 December 2016 3,638 15 View

How to create ORCA input and insert the basis sets manually?

I want to compute the structural and energy properties of neutral and charged inorganic species by employing CCSD(T) method in the ORCA software. I am using Avogadro software to create input...

01 January 1970 6,906 7 View

Are you using recoverable catalysts which can be re-used?

Some of the catalysts are not environmentally friendly when disposed after use. Can you help me understand what you mean by "clean energy".

01 January 1970 4,096 5 View

How to calculate the energy barrier of conversion in Firefly software of the conversion between dimer molecules M2X4 (C3v) to M2X4 (C2h)?

I am working on dimer molecules M2X4 of four different configurations C3v, C2v, C2h and D2h. I would like to calculate the energy barrier during inter conversion between different configurations...

01 January 1970 3,639 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

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View