[gmx-users] restarting the crashed run

Nidhi Katyal nidhikatyal1989 at gmail.com
Sat Sep 21 21:46:47 CEST 2013

Dear all
I would like to know the difference between restarting our crashed runs by
1) first generating next.tpr using tpbconv -extend option
    then running grompp with this *.tpr file
    and finally running mdrun but with no cpi option
2) same as 1 but with -cpi option
3) using only mdrun command with cpi option and with previous *.tpr
    (ie not creating new tpr by tpbconv option)
4) using procedure 3 but with no state.cpt file

Secondly, if state.cpt contains all the information to continue the
simulation then why the simulation should continue at all without providing
these files as in procedure 1 and 4

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