[gmx-users] Segmentation fault

[Christoph Freudenberger]

Hi,

Tanos C. C. França wrote:
>             Dear users,      
> 
>             I´m trying to perform 50 ps of dynamics in an enzyme docked 
> to its coenzyme and cofactor but the calculation is halting in step 17 
> with the following message: “segmentation fault”.

Looks like you have some kind of strain in your system that causes
the lincs to crash.

How did you setup you system?
Have you performed a steepest decent run before the md?
Has the system alreday been equilibrated after solvatation/minimization?
If not try reducing the timestep and maybe turn of the constraints
for the first 10 or 20 ps.

regrads
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785