Re: [gmx-users] problem with linear molecules and suggested fix

David Mobley wrote: All, Earlier, I wrote about how I ran a large set of small molecules using GAFF parameters and all of my small molecules with triple bonds (nitriles, pentyne, propyne, etc) were crashing. This was not a parameter problem, and not a timestep problem, and, perplexingly, only se

[gmx-users] problem with linear molecules and suggested fix

All, Earlier, I wrote about how I ran a large set of small molecules using GAFF parameters and all of my small molecules with triple bonds (nitriles, pentyne, propyne, etc) were crashing. This was not a parameter problem, and not a timestep problem, and, perplexingly, only seems to occur for these