[gmx-users] mdrun - topol.tpr

[Mark Abraham]

On 8/03/2012 6:09 PM, Siew Wen Leong wrote:
> mdrun looks for topol.tpr by default. specify "-s em.tpr" in your command

Please look up what -deffnm is for. :-)

Mark

>
> On Wed, Mar 7, 2012 at 8:33 PM, Lara Bunte <lara.bunte at yahoo.de 
> <mailto:lara.bunte at yahoo.de>> wrote:
>
>     Hi
>
>     After I used
>
>
>     grompp -f em.mdp -p topol.top -c solvated.gro -o em.tpr
>
>     to collect my files into one em.tpr file (which is the meaning of
>     gromp as fas as I understand it)
>
>     Then I start mdrun for energy minimization with the command
>
>     mdrun -nt 1 deffnm em
>
>
>     and got the error
>
>     Can not open file:
>     topol.tpr
>
>
>     What ist the problem?
>
>     Thank you
>     Greetings
>     Lara
>     --
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>
>
> -- 
> Regards,
> Leong Siew Wen
>
> "Making the simple complicated is commonplace; making the complicated 
> simple, awesomely simple, that's creativity."
> *- Charles Mingus-*
>
>
>

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