[gmx-users] Re: continuerun
gold_smith at rediffmail.com
Fri Mar 26 13:59:01 CET 2004
An HTML attachment was scrubbed...
-------------- next part --------------
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)
More information about the gromacs.org_gmx-users