Hello dear users,
in order to introduce Gromacs to a few students, I'm taking five computers with
the same operational system (ubuntu), to run the same simulation independently.
I prepared a box o water and ran all standard steps until the grompp. This is
when I copied and pasted the folder to the other four computers. So I ran the
same grompp command in each unit, and then the mdrun step. At the end we
obtained 5 slightly different results for total energy, pressure, volume etc.
Since MD is a deterministic process, one may expect to find the same results
for the same simulations. So does anyone have a clue at which step is it
possible that those little differences are being brought into the systems? I'm
guessing the grompp step...
Thanks a lot.
---
Ricardo O. S. Soares , MsC.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
Phone: +55 16 36024840.
ross_...@yahoo.com.br,rsoa...@fcfrp.usp.br
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