Re: [gmx-users] System blows up

2012-01-13 Thread Guido Leoni
Dear List and Mark I followed your suggestions equilibrating the proteins of my complex separately. In both cases i'm able to correctly equilibrate the system and to perform a short md of 500ps. So I suppose that when i simulate both protein together somewhere there is a clash. Now how could I

[gmx-users] System blows up

2012-01-11 Thread Guido Leoni
Dear List I'm newbie to gromacs (sigh). I'm simulating the interaction between two proteins(chrystallographic structures) following the spider toxin tutorial. I'm able to correctly minimize ( E1000) and equilibrate (400 ps ) the system. No error message appears to me and I'm quite sure that my

Re: [gmx-users] System blows up

2012-01-11 Thread Mark Abraham
On 11/01/2012 8:35 PM, Guido Leoni wrote: Dear List I'm newbie to gromacs (sigh). I'm simulating the interaction between two proteins(chrystallographic structures) following the spider toxin tutorial. I'm able to correctly minimize ( E1000) and equilibrate (400 ps ) the system. No error