[gmx-users] Restart dmpc membrane

[Carl-Johan Högberg]

Thats true but in  tpbconv i use the .tpr file i used when i originally 
started the simulation. When i created this .tpr with grompp i used an 
.mdp file. Or should i use grompp to create a new .tpr file before i use 
tpbconv?

Carl-Johan


David van der Spoel wrote:

>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
>>>>   
>>>>
>>>>        
>>>>


-- 
Carl-Johan Högberg
Department of Physical Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
Phone: +46-8-162373