Ashok Kumar

6 Questions 11 Answers 0 Followers

Questions related from Ashok Kumar

Difference between the Kinetic energy of Brownian and Langevin dynamic simulation?

In molecular dynamic simulation, Brownian dynamics kinetic energy is different than Langevin one by a factor (\Delta t/2) for any system, however, the potential energy I am getting is always the...

23 December 2024 8,144 0 View

Why the Lammps submission error in pair style is occurring although the packages are already installed?

By using lmp_mpi< input_file with pair style 'meam' I got following error. ERROR: Unrecognized pair style 'meam' is part of the USER-MEAMC package which is not enabled in this LAMMPS binary....

31 December 2021 7,657 8 View

Something is wrong in the coordinate formatting in gromacs

I got this error while I executed following command in gromacs grompp -f energy_min.mdp -p water.top -c trajk.gro -o EM_Config.tpr Something is wrong in the coordinate formatting of file...

01 January 1970 5,775 6 View

Energy minimization using Gromacs

Respected sir, Can you please tell me what is this parameter emstep for energy minimization?. What sort of quantity it is?. emstep: (0.01) [nm] initial step-size Also please help me about how...

01 January 1970 5,407 3 View

MD simulation using GROMACS of TIP4P/2005 water MODEL

I am trying to do MD simulation of TIP4P/2005 water MODEL by using gromacs ..But i am getting like : "A charge group moved too far between two domain decomposition steps This usually means that...

01 January 1970 3,723 3 View

Normal mode analysis using GROMACS of TIP4P/2005 water MODEL

I am trying to the nomal mode analysis of TIP4P/2005 water MODEL by using gromacs ..But i am getting like : "Constraints present with Normal Mode Analysis, this combination is not supported". I...

01 January 1970 317 2 View