12 February 2024 1 9K Report

i want to know the software that are useful for generation of force field.

More Sanjay Sharma's questions See All
Which type of compound does lamda max of 218 indicate in a uv-vis spectrum of a partially purified compound through column and TLC?

A crude extract of fungal culture using EtOH was subjected to column and TLC and partially purified compound was obtained. UV vis spectrum of the compound/s has max absorbance at 218nm. The...

11 August 2024 9,801 2 View

How does grain and grain boundary affect the ceramic when studying its dielectric properties?

I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...

07 August 2024 5,177 3 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View

If my gene of interest has high GC content can it be problematic in sequencing? What kind of error is expected with GC rich gene sequences??

Gene sequencing related trouble shooting

25 July 2024 4,149 2 View

How to dispose off lipids waste?

I am looking for a lipid waste disposal method, keeping in mind the environmental, health and safety aspect of lipid waste. Could someone please provide guidelines or the lowest acceptable...

25 July 2024 637 5 View

What publications should I target as a psychology masters student in the UK?

I am writing a paper as a part of my course. I am new in London and was wondering that what publications should look upto?

21 July 2024 3,538 1 View

How effective has the United Nations been in addressing the conflict and its consequences?

After World War, we have seen the formation of the United Nations. The sovereign body for peacekeeping but with regards to the Russia-Ukraine war it is visible that the UN seems to be ineffective...

18 July 2024 4,674 4 View

What are the main obstacles to achieving a ceasefire or peace agreement between Russia and Ukraine?

It has been a quite long time since the Russia and Ukraine war has been going on and if we see the context of Geopolitics and International Relations we don't see a mediation between the two...

18 July 2024 6,737 4 View

How to decide whether the refinement is correct or not, based on Rwp and Rexp factors by Fullprof?

One of the papers I read by Toby, where (title of the paper was "R factors in Rietveld analysis: How good is good enough?"), he tells us that to get good chi square value, you must have low Rwp,...

17 July 2024 9,668 4 View

How to draw photon-magnon coupling color plot in origin?

Please help me in plotting the photon-magnon coupling plot as shown below

14 July 2024 1,632 1 View

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How to increase simulation box size?

We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...

08 August 2024 4,842 0 View

What are the frameworks or methodologies to examine written academic ELF?

What should be the frameworks or methodologies to examine written academic ELF? I want to explore the linguistic features of written ELF in research articles.

23 July 2024 4,800 1 View

Do you think can be any gas and oil reservoirs in central of Iran?

I want to know more about gas and oil reservoirs in Iran.

14 July 2024 3,350 2 View

How to apply virtual site for a polymer?

Dear All, I have a PDB structure for a complex and large polymer. I need to perform MD simulations using the OPLS-AA force field. I obtained the force field parameters from LigParGen and created...

11 July 2024 5,109 0 View

Can I use different force field for protein and ligand?

Hello, Dear! Generally, I used CHARMM36 + cgenff force field for simulaiton. But,, due to certain parts of lignad, force field cannot be generated using Cgenff. Can I use different force field...

10 July 2024 9,513 3 View

I found trouble to run MD of my peptide with PTM in different force field. In Charm-GUI, it cant recognize the engineering residue. What can I do now?

I am working on my PTM project. I have some peptide. I got the result of doing MD of those peptide without PTM in different force field like Charm-GUI, Amber, Gromacs. Now I have to do MD of those...

05 July 2024 9,346 0 View

How validate the dynamic molecualr simulation with experimental data?

I used forcite module of Material Studio software to simulate the dissolution of zinc production waste in deep eutectic solvent. UFF force field has been used for the optimization of molecules,...

02 July 2024 7,494 1 View

I tried to do simulation using YASARA software for an optimized ligand after docking but an error is coming what should I do?

The error message is "Angle parameter for atoms42-45-15 (cf-nu-ns) not found in the force field. Initialization is not possible, check atoms for incorrect bonds, then update the force field's...

27 June 2024 3,446 3 View

What is the actual distance covered during sit-to-stand test?

Fellows, We are analysing data from force platform to calculate the power based on the acquired force. However, the current formula consider the distance covered by the individual as the "height"...

26 June 2024 2,049 1 View

Are there standard libraries/frameworks for doing RLHF for training LLMs ?

When it comes to Re-inforcement Learning with Human Feedback, are there standard libraries/frameworks for training LLMs ?

25 June 2024 1,121 0 View

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