What are the best software for treating nanoparticles apart from materials suite-schrodinger?

More Prerna Bansal's questions See All

Can we draw a cylindrical shape using PACKMOL?

I want to make a cylindrical shape configuration for my study using PACKMOL, can anybody suggest what would be the input file change in it if we use sphere for spherical shape. i tried replacing...

02 March 2019 5,545 2 View

In GROMACS, how to nvt equilibrate without restraints after NPT simulation with restsraints?

Hi,I am trying to NVT equilibrate without constraints after NPT simulation with constraints. but i am getting the errors in tau_t and many more. can anyone suggest what is wrong with the mdp file.

02 March 2019 7,871 5 View

In VMD, inorganic builder, hw can i build a device for a given unit cell?

while giving new material option and browse unit cell, it asked for topology file which i tried to generate using GROMACS but when i upload it and try to build device, it says non-invertible...

01 February 2019 2,170 1 View

Cannot find position restraint file restraint.gro (option -r)?

Hello everyone, while running nvt equilibration i am getting the error as: Cannot find position restraint file restraint.gro (option -r). From GROMACS-2018, you need to specify the position...

01 February 2019 9,846 1 View

HI everyone, i am getting fatal error in GROMACS as no residue type for MET. could anyone help?

Fatal error: In the chosen force field there is no residue type for 'MET' as a standalone (starting & ending) residue

01 February 2019 7,150 3 View

Fatal error:unable to open extended system file, NAMD?

i am getting this error while running NAMD could anyone help...

31 December 2018 8,326 3 View

Charm++ Fatal error while running NAMD?

Hi Everyone, I am trying to run the NAMD configuration file but as soon as i run the command as namd2 minimize.namd > dummy.out it gives an error as: charm++ fatal error: unable to...

31 December 2018 1,785 8 View

Fatal error: Can not read file ions.tpr, this file is from a GROMACS version which is older than 2.0 Make a new one with grompp?

Fatal error: Can not read file ions.tpr, this file is from a GROMACS version which is older than 2.0 Make a new one with grompp or use a gro or pdb file, if possible can...

09 October 2018 7,256 2 View

Transition state doesn't seem to converge in Gaussian using QST2 although its chk point file shows the vibration for bond which would break?

does that mean reaction proceeds via SN1 mechanism or the TS doesn't exists?

07 August 2018 5,912 1 View

Is there any way to check if any transition state would exist for a reaction in Gaussian if the QST2 run fails or the reaction is diffusion controll?

Gaussian

06 July 2018 7,545 0 View

Hello researchers Is this a random laser or just fluorescence?

I am using Rhodamine6G as gain medium and silver nanoparticles as scatterers on a microscope slide and laser input 532 nm comes from above.

09 August 2024 9,894 2 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

How to prepare the nanoparticle treated fungal sample for Environmental SEM analysis?

A fungal strain was treated with nanoparticles. We want to do an environmental SEM analysis. So could anyone share your views on preparing the sample? Thank you.

07 August 2024 5,307 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Why does my protein refolded to beta sheet during thermal denaturation analysis?

Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...

06 August 2024 1,989 3 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

Luca Di Stasio

Have a look here:

https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling

You'll find a collection of software categorized by the method implemented, visualization features and license type (free, open source and proprietary).

Choose the best for your needs.

Syed osama ali

material studio, wien 2k are mostly used

Keka Talukdar

There are many. QuantumWise can be used too. It is commercial and a good one. LAMMPs is also an open source but reliable software.

Samuel Domenech

I recomend to use Wien 2k to DFT calculations