subject:"\[gmx\-users\] Making sure I understand an error"

Re: [gmx-users] Making sure I understand an error

2009-06-29 Thread XAvier Periole

You are right. With MARTINI you often need an rdd bigger than default. 1.4 is reasonable. On Jun 29, 2009, at 19:33, Michael Lerner wrote: Hi, I have a 72-lipid DPPC (MARTINI) system that I ran for 400ns in GROMACS 3.3.3. I picked a snapshot from the middle (~100ns), so I know it sho

[gmx-users] Making sure I understand an error

2009-06-29 Thread Michael Lerner

Hi, I have a 72-lipid DPPC (MARTINI) system that I ran for 400ns in GROMACS 3.3.3. I picked a snapshot from the middle (~100ns), so I know it should be equilibrated and be able to run for several hundred nanoseconds. If I use GROMACS 4.0.3 (or 4.0.5) and 1, 2, or 4 processors, everything is great.