[gmx-users] (no subject)

[Sunil Thapa]

Respectable Mark/Berk/David
I am trying to study diffusion of oxygen in water at a constant pressure of 1 bar. When I run the production run of 1 ns then I get an warning message as follows and the run terminates. Please try to figure out what might have been wrong.
 
Grid: 35 x 35 x 35 cells
WARNING: your box is exploding! (ncells = 42875)
           Step           Time         Lambda
          17200       34.40000        0.00000
   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         1.000000      1      2   1.000000
        After LINCS         1.000000      1      2   1.000000
Fatal error: Can not read/write topologies to file type unknown
 
Your help is a boon
Sunil

 


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090208/f15a91cf/attachment.html>