How to define bond co-efficients when bond_style is morse? How to obtain the values of bond coeffs for C-N, C-C, C-H and C-O bonds?

More S. Xavier's questions See All

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For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?

08 September 2019 5,174 3 View

Why the theoretical values (vibrational and NMR ) obtained through Gaussian is greater than experimental values?

Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...

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What are the books/papers to learn about quantum confinement in 1D, 2D and 0D nanostructures?

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31 December 2018 1,540 8 View

How to proceed with molecular dynamic simulations in nanoscale?

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11 December 2018 6,285 7 View

How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?

10 November 2018 842 4 View

How to view the conformational change in the protein after MD simulations of protein ligand complex?

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In gaussian calculation, what does negative polarizability of an isolated molecule indicate?

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How to make a Journal indexed in Scopus?

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What is meant by pi-alkyl, pi-pi T shaped and pi-Sulphur interaction in protein-ligand binding?

Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?

09 October 2017 2,583 4 View

How to fix the following mpirun error?

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Which Scopus Journal provides the most affordable fees?

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Seeking Advice on Viability and Execution of Undergraduate Thesis Topic?

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Who will be moral responsible for the death of thousands of people in the event of an earthquake?

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How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

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08 August 2024 8,329 0 View

Are there any instruments for studying time similar to the way it is in space?

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06 August 2024 7,102 0 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

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06 August 2024 1,495 2 View

In the case of a wound l recurrence after radical breast cancer and sentinel lymph node biopsy. Are the sentinel lymph node procedure recommended?

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For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

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How to start a Molecular Dynamics Simulation?

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Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity?

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Ramin Ekhteiari Salmas

Did you try the CVFF forcefield to retrieve those parameters?

S. Xavier

Could you please explain it in detail?

You may find the parameters from CVFF, https://redmine.scorec.rpi.edu/anonsvn/lammps-cuda/tools/msi2lmp/biosym_frc_files/cvff.frc

Thank you very much.

Can the .car file and .mdf file be obtained only through materials studio software?

Is there any other software, which writes the output in .car and .mdf?

It seems, only MS software is able to generate .Car and .Mdf formatted files, but I'm not sure.

If I remember correctly , PACKMOL package have some facilities, generate Lammps input data, then you can append the force field parameters manually into the input file, generated by this package. You can download this open-source code by this link: http://www.ime.unicamp.br/~martinez/packmol/external.shtml

Thank you very much

Viorel Chihaia

Try to use msi2lmp to prepare the input LAMMPS file from a .car file