Prithviraj Uttarasili

2 Questions 2 Answers 0 Followers

Questions related from Prithviraj Uttarasili

During md simulation of a protein using gromacs, the protein breaks in the production run. how to approach the problem?

Hi, I am simulating a protein using gromacs, where force field used is OPLS, minimization=steep, temp=300k and pressure =1 atm for equilibrium. But in the production phase the protein molecule...

08 February 2019 5,155 7 View

How to restart a simulation in gromacs & what is the difference between restarting by using .cpt & by forming new .tpr file ?

As the wall time is up, the production run stopped. now i have prd.cpt & prd_prev.cpt. so what is the difference between them and which one should be used in restarting simulation.Also in...

01 January 1970 709 6 View