[gmx-users] Re: continuerun

[T.A.Wassenaar at chem.rug.nl]

Hi,

If you use the .gro file the run will not be fully continuous, because of
the loss in precision. However, the exact continuation you can achieve by
adding the t- and p-coupling information is not necessary for most
simulations. So you can best just use the .trr file for extending the run.

By the way, -extend 1.0 only extends the simulation for 1.0 ps. I think 
you want to have a ns, so it should be -extend 1000

Hope it helps,

Tsjerk

 On 26 Mar 2004, gold  gunaseelan wrote:

> hi ,
the option tpbconv -s -f -o run2.tpr -extend 1.0 worked fine,and created run2.tpr.but it gives a warning message
WARNING: The simulation uses pressure and/or temperature coupling,
the continuation will only be exact when an energy file is supplied.
I gave the energy fine *.edr 
 tpbconv -s -f  -e intial.edr -o .tpr -extend 1.0.now it didnot create 

 a .tpr file and gives error message as 
Fatal error: Could not find energy term named 'Pcoupl-Mu-XX' 

can anyone say whats wrong? and please suggest remedy.and one general doubt why should not .gro file of previous be used to create a new tpr using grompp and then use this for next mdrun.(whats wrong).


On Fri, 26 Mar 2004 Tsjerk Wassenaar wrote :
>
>Hi,
>
>Use tpbconv -s -f -o -extend time
>Where time is the time you want to add to your simulation (ps)
>
>Cheers,
>
>Tsjerk
>
>



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