subject:"\[gmx\-users\] NPT Equilibration error"

Re: [gmx-users] NPT Equilibration error

2012-08-22 Thread Justin Lemkul

On 8/22/12 8:26 AM, Ankita naithani wrote: Hi, I am trying to run NPT equilibration on two separate systems both with ligands present in the structure. However, I got two different errors for both of these and these are below: Fatal error: A charge group moved too far between two domain deco

[gmx-users] NPT Equilibration error

2012-08-22 Thread Ankita naithani

Hi, I am trying to run NPT equilibration on two separate systems both with ligands present in the structure. However, I got two different errors for both of these and these are below: Fatal error: A charge group moved too far between two domain decomposition steps. Fatal error: 8 particles comm