Re: [gmx-users] Bad contact error for gromacs 5.0.4 but running in 4.6.5

2018-09-04 Thread Dallas Warren
Did you look at the atoms listed as having such a high force and see if there was a particular reason that they do? Unless have a reason for using such old versions, probably best to upgrade to the most recent one. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash

[gmx-users] Bad contact error for gromacs 5.0.4 but running in 4.6.5

2018-09-04 Thread Santanu Santra
hi all, I have two sets of solutions containing solute 0.5 M and 2M in water. While I was simulating 2 M solution this was running successfully without error in gromacs 4.6.5 version but getting error in gromacs 5.0.4 version with the same input gro file and same mdp file. The error in