[gmx-users] RE: xmgrace

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 29 15:27:21 CET 2010

Baofu Qiao wrote:
> mdrun -s topol.tpr

I think that is exactly the problem.  Either "mdrun -s topol.tpr" or simply 
"mdrun" is being invoked (to use default I/O names), but topol.tpr does not 
exist, so mdrun fails.  Hence why it is important to always include the command 
line you're using when asking for help :)


> BTW: take a look at "mdrun -h "
> bharat gupta wrote:
>> Thanks sir
>> But there is one problem that when I am running the mdrun step of 5th
>> step of lysozyme tutorial,  I am getting an error :-
>> Can not open file:
>> topol.tpr
>> Can u tell me how to rectify it ..


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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