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 <[email protected]
<mailto:[email protected]>> 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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