[gmx-users] Restart dmpc membrane

[Kay Gottschalk]

you should provide an *edr file (the energy file). If energy file is 
not supplied, you will get a little jump in the simulation, which might 
be insignificant. then you should use the -until option (or extend), to 
tell the system for how long you want the simulation to continue.
Cheers,
K.

On Jun 1, 2004, at 1:38 PM, 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?
>
> Best regards
> Carl-Johan
>
> -- 
> Carl-Johan Högberg
> Department of Physical Chemistry
> Arrhenius Laboratory
> Stockholm University
> S-106 91 Stockholm
> Sweden
> Phone: +46-8-162373
>
>
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>
Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
Rehovot
Israel