[gmx-users] doing restarts

Juliette N. joojoojooon at gmail.com
Sun Sep 11 02:59:58 CEST 2011


I am trying to extend a simulation to 2 ns and wanted to know if I am using
the proper tools for this purpose. (version 4.5.4)

1) tpbconv –f old.trr -s old.tpr –e old.edr -o old-extend.tpr -until 2000

mdrun -s old-extend.tpr  -cpi old.cpt   -o old-extend  -c old-extend
-e old-extend

Is what I am doing correct?

2) Can I use the following in 4.5.4 instead of above?

mdrun -s old.tpr -cpi old.cpt -append 2000

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