[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

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

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 jsmer...@uclan.ac.uk wrote: Hi all, First of all I'm new to md simulations, so if I am