[gmx-users] md continuerun

gold smith gold_smith at rediffmail.com
Tue Apr 6 11:42:00 CEST 2004

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respected sir,
1.thanks the em went well with define= DFLEXIBLE.

2.sir i completed sucessfully md for 2 ns for a protein .Iam using gromacs 3.2.1.I wanted to continue the simulation for more 2ns,so I used  the option 
tpbconv -s 2ns.tpr -f 2ns.trr -o next2ns.tpr -extend 2000, and wanted to use this next2ns.tpr further .But it did create new tpr file ,in my case next2ns.tpr But 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 and tried 
tpbconv -s -f  -e 2ns.edr -o .tpr -extend 2000.now it didnot create
a tpr file and gives error message as
Fatal error: Could not find energy term named 'Pcoupl-Mu-XX'
How should i continue the simulation,when such warning comes.where am i going wrong?.I followed the steps as given in ur web (getting started) and used full.mdp file of gromacs.

Please suggest help! -smith

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