I gave you advice: http://www.gromacs.org/pipermail/gmx-users/2008-April/033307.html
So what have you done to help yourself? Asking the same question without demonstrating that you've attempted to respond to the advice given will surely get you nowhere. -Justin Quoting Mahnam <[EMAIL PROTECTED]>: > 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 > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
