[gmx-users] Extending umbrella sampling window

Steven Neumann s.neumann08 at gmail.com
Mon Apr 23 19:38:44 CEST 2012

Dear Gromacs Users,

My job failed on the cluster and I would like to run in from the checkpoint
time created:

mdrun -s umbrella0.tpr -cpi umbrella0.cpt -deffnm umbrella0 -pf
pullf-umbrella0.xvg -px pullx-umbrella0.xvg

Will existing files pullf-umbrella0.xvg  and pullx-umbrella0.xvg be updated
as the command for the initial run is:

mdrun -s umbrella0.tpr -deffnm umbrella0 -pf pullf-umbrella0.xvg -px

Please, help

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