[gmx-users] How to create topol.tpr

Derrick Guang Yuh Lee k24dgyl at mun.ca
Thu Jun 2 17:41:07 CEST 2005

Dear Ahmed,

Did you run grompp first? When you ran it, did you specify the output file
for the .tpr file? if so, then that's the tpr file that mdrun wants when
you run it, else if you left that blank, then by default grompp will spit
out topol.tpr. so it depends on whether you ran grompp at all or how you
called mdrun. Note, I am making a few assumptions because I do my work on
linux/unix vs your Windows version.


 - Derrick Lee

 Derrick Guang Yuh Lee
 Department of Mathematics and Statistics / Department of Biochemistry
 Memorial University of Newfoundland
 k24dgyl at mun.ca / derrickglee at hotmail.com

"a teacher is never a giver of truth - he is a guide, a pointer to the
truth that each student must find for himself. a good teacher is merely a
                                                              - bruce lee

On Thu, 2 Jun 2005, Lakhani, Ahmed Ashiqali wrote:

> Hi,
> when I did mdrun.exe it gave a fatal error message:  topol.tpr not found.
> ahmed
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