Re: [gmx-users] Equilibration fails only when run from script

On 12/1/15 6:39 AM, R Corey wrote: Hello I am running a series of FEP MD simulations using Gromacs 5.0.4, for each a steepest descents minimization, NVT equil, NPT equil and production run, all controlled by a central script. However, only about 50% of the runs get through the NVT

[gmx-users] Equilibration fails only when run from script

Hello I am running a series of FEP MD simulations using Gromacs 5.0.4, for each a steepest descents minimization, NVT equil, NPT equil and production run, all controlled by a central script. However, only about 50% of the runs get through the NVT equilibration without crashing - crash error as