Amit Kumar

3 Questions 9 Answers 0 Followers

Questions related from Amit Kumar

Can anyone tell me why gromacs 4.5.5 is not generating data (not showing any error)?

Hi Everyone, I am trying to run REMD in implicit solvent using gromacs 4.5.5, where I am not getting output or any data file except a log file containing only developers' information. So, I am...

02 February 2020 7,735 3 View

I am getting ofi error running mdrun_mpi in Gromacs 4.5.5 while not with gromacs 2018.3. How? Is ofi error not a system wide error?

While running mdrun_mpi, I am getting following error. I have intel compiler 2018 in the cluster. And used openmpi 4.0.1 for gromacs mpi installation. Abort(1094543) on node 0 (rank 0 in comm 0):...

01 January 2020 6,962 9 View

I am simulating a protein in Gromacs in implicit solvent. But I am getting few errors. I tried some changes but nothing happened. Can you help?

This is the input file for equilibration. title = NVT Equilibration ; Run parameters integrator = sd ; leap-frog integrator nsteps = 250000 ; 2 * 50000 = 100...

11 November 2019 1,304 7 View