What is the possible error that needs to be recitifed to escape segmentation fault (core dumping) in the MD simulation using Gromacs?

Every time in the NVT equilibration of the protein in the MD simulation using Gromacs, we are getting a termination on the run with an error stating segmentation fault (core dumped). The nvt.mdp...

01 February 2018 7,216 3 View

What is the sign of the potential energy computed in MOE? Does MOE give only the modulus of values?

08 September 2014 4,448 0 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

How can I represent SDS-PAGE results for machine learning analysis?

I am trying to classify and analyze the results of an SDS-PAGE based array for bacterial detection using machine learning, but I have trouble finding the best way to represent the results with...

27 February 2021 9,176 3 View

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...

23 February 2021 8,012 3 View

How the values of errors can be calculated for thermodynamic data?

I have calculated thermodynamic parameters for surfactant solutions in aqueous and mixed alcoholic solvents. I want to calculate the value of errors in the data and represent it in the table along...

22 February 2021 239 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to interpret this FTIR spectrum of pyrolyzed hydrochar?

20 February 2021 2,840 3 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

What is error #2070 in gaussian.how we do resolve it?

We want to ONIOM calculation in gaussian16. However, gaussian doesn't work. What should we do? Atom 15 layer R linked to atom 85 is also bonded to atom 161 in layer M bad...

15 February 2021 7,766 3 View