Re: [gmx-users] lincs errors late in simulation

I wouldn't call 8ps "late." Since you probably don't know how large a time step is safe, I'd try 0.1 fs for equilibration, and raise it later if it proves stable. Mark On May 14, 2013 4:28 PM, "Joe Smerdon" wrote: > > Hi all, > > First of all I'm new to md simulations, so if I am missing anythin

Re: [gmx-users] lincs errors late in simulation

On 5/14/13 10:27 AM, Joe Smerdon wrote: Hi all, First of all I'm new to md simulations, so if I am missing anything simple, I would be grateful for any pointers, however small. I am trying to simulate many small molecules on a substrate. I am restraining my substrate from moving but allo

[gmx-users] lincs errors late in simulation

Hi all, First of all I'm new to md simulations, so if I am missing anything simple, I would be grateful for any pointers, however small. I am trying to simulate many small molecules on a substrate. I am restraining my substrate from moving but allowing the molecules to do whatever they like.