[gmx-users] mix solvent

[Mahnam]

In God We Trust
Hello GMX   users
I want 
 to equilibrate my protein in a  mix solvent, befor this  work,  I made a  
cubic box that it contained 215 spc  water and 5 proline  molecule  (without 

 protein) with 20*20*20 angestrom and  then I minimized  it. when I do   
position restrain with NPT ensemble and  pressure coupling  (for 20 ps) for  

 this box, and the box  size increase and big holes are created  in the box. 

 Also I  can do MD at 100  K after this step, but MD at 200 K is  imposible  

and it  says :

Grid:  25 x 25 x 25 cells
WARNING: your  box is  
exploding!  (ncells = 15625)
    
-------------------------------------------------------
Program mdrun,    
 VERSION 3.3.1
Source code file: gmxfio.c, line: 784

Fatal     
error:
Can not read/write topologies to file type mdp

I    
attached  the mdp  file for position restrain step to this mail.
   
whould you  please guide my for solving this poblem.  

 Many    
thanks in  advance for your help and your reply.
 Yours truly 
 Karim  
  Mahnam
  Institute of Biochemistry  and Biophysics (IBB)
 
Tehran     University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080408/c3b7fcfa/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: prmd-npt.mdp
Type: application/octet-stream
Size: 1307 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080408/c3b7fcfa/attachment.obj>