[gmx-users] unexpected result from mdrun

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jun 20 03:41:08 CEST 2006

Dongsheng Zhang wrote:
> Dear David,
> yes. I have try it. Even I try to give two different name for two tpr
> file, then COPY them to those directories. Both tpr files in one
> directory works fine, In the other directory none works.

OK, so speaking in an analogy, here we've told the car mechanic over the 
telephone that two different bottles of the same engine oil either cause 
our car to run normally, or to explode. He didn't believe us because we 
didn't tell him how we knew they were the same engine oil, so we had to 
confirm that we'd done something sensible to check that. Now he shrugs 
and says you'll need to bring the cars and the oil in so he actually has 
some raw material to work with.

Translating, you need to tell us the series of commands you used to 
generate these .tpr files, and the command lines for running mdrun so 
that we have some raw material to work with. :-)


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