Are there molecular mechanical Force Fields for nitro compounds?

More Alexey Nikitin's questions See All

Are there automatic force field generators/services comparable in quality to OPLS?

What do you think about SwissParam, MolMeccano, GAAMP?

08 September 2017 5,122 5 View

On what software start experiments on protein folding?

What is better for a beginner?

07 August 2015 7,062 3 View

Do the molecular-mechanical models with bond restraints an improvement of any properties except for the specific heat?

Sometimes people justify the imposition of restrictions on the length of the bonds the fact that in such way simulates a quantum mechanical effect of "freezing" of high-frequency oscillations.

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Can you recommend a good overview of halogen bonding?

Thanks.

11 December 2014 9,598 8 View

What is the accuracy of the models of proteins embedded into membrane?

Is there a model that can be regarded as the standard for comparison? Are the coordinates?

11 December 2014 528 2 View

Why Urey-Bradley term largely abandoned in modern force fields?

10 November 2014 4,071 9 View

Why in today's force fields do we not consider explicitly 1-3 van-der-Waals interactions?

Such interactions are explicitly considered in the force fields of the 70s.

08 September 2014 9,298 7 View

What quantum-chemical method is preferable to determine the dispersion interaction between the low-polar molecules?

08 September 2014 8,728 18 View

What force fields are used for the calculation of protein interaction with metal surfaces?

07 August 2014 1,569 3 View

What force fields are used for modeling strongly polar compounds?

I'm interested in polar compounds in which there is a significant contribution of covalence, for example alkaline earth metal halides.

02 March 2014 8,369 14 View

How can I prepare virus for a TEM or SEM imaging?

I have virus (viral hemorrhagic septicemia virus) in suspension and the experiment will not involve cells. What level of TCID50 is preferred?

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Handling Missing Data and Building a Predictive Model with Incomplete Information ?

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Can you suggest reliable sources defining "3D mesh" and "3D city models"?

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Mangesh Damre

Dear Alexey Nikitin ,

Please take a look in the links below. Might be helpful.

https://atb.uq.edu.au/index.py?tab=existing_molecules

Article Harmonic force field for nitro compounds

Zhaoxi Sun

Normally I use the AM1-BCC charge and gaff for them.

The answer by Mangesh Damre is also useful.

Alexey Nikitin

Have you checked any thermodynamic properties?