Re: [gmx-users] diverging temperature with pressure coupling

2011-04-18 Thread Dommert Florian
On Mon, 2011-04-18 at 11:42 +0200, David van der Spoel wrote: > On 2011-04-18 11.22, Dommert Florian wrote: > > Hello, > > > > oh this nasty ILs ;) I am currently investigating a similar problem, > > that deals with PR-coupling and my impression is that Leap-Frog is the > > problem and not PR. Cur

Re: [gmx-users] diverging temperature with pressure coupling

2011-04-18 Thread David van der Spoel
On 2011-04-18 11.22, Dommert Florian wrote: Hello, oh this nasty ILs ;) I am currently investigating a similar problem, that deals with PR-coupling and my impression is that Leap-Frog is the problem and not PR. Currently I am running simulations with md-vv and MTTK to verify my ideas. On the oth

Re: [gmx-users] diverging temperature with pressure coupling

2011-04-18 Thread Dommert Florian
Hello, oh this nasty ILs ;) I am currently investigating a similar problem, that deals with PR-coupling and my impression is that Leap-Frog is the problem and not PR. Currently I am running simulations with md-vv and MTTK to verify my ideas. On the other hand I am using two tc_groups for my ILs du

[gmx-users] diverging temperature with pressure coupling

2011-04-17 Thread Roland Schulz
Forwarding this email from my group colleague: Dear Gromacs users, I am trying to simulate a cellulose fiber in an ionic liquid solution in the NPT ensemble. During the simulation, the entire system is coupled to a thermostat. Yet, I observe an inhomogeneous temperature distribution througho