[gmx-users] Re: continuerun

T.A.Wassenaar at chem.rug.nl T.A.Wassenaar at chem.rug.nl
Sat Mar 27 22:16:01 CET 2004


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,


 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 :
>Use tpbconv -s -f -o -extend time
>Where time is the time you want to add to your simulation (ps)

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