[gmx-users] Restart dmpc membrane

[David van der Spoel]

On Tue, 2004-06-01 at 14:11, Carl-Johan Högberg wrote:
> Ok it seems to work! Thanks.
> 
> Another question. In my .mdp file i have the option:
> 
> gen_vel = yes
> 
> When i restart my simulation with tpbconv do i get new velocities or 
> does the simulation continue with the velocities in the .gro or .trr file?
> 
If you use tpbconv you don't use an mdp file.


> Best regards
> Carl-Johan
> 
> 
> 
> David van der Spoel wrote:
> 
> >On Tue, 2004-06-01 at 12:38, Carl-Johan Högberg wrote:
> >  
> >
> >>Hi gmx-users
> >>
> >>I have some problems restarting a dmpc membrane simulation. The 
> >>simulation has been running for 30ns and now a want to start it again. 
> >>When using tpbconv i get the following error:
> >>
> >>WARNING: The simulation uses pressure and/or temperature coupling,
> >>         the continuation will only be exact when an energy file is supplied
> >>
> >>And also:
> >>
> >>0 steps (0 ps) remaining from first run.
> >>You've simulated long enough. Not writing tpr file
> >>
> >>Anybody who has any suggestions how to solve this problem?
> >>    
> >>
> >
> >tpbconv -f -s -e -o -extend 1000
> >  
> >
> >>Best regards
> >>Carl-Johan
> >>    
> >>
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++