[gmx-users] Difference in hydrogen bonds between different softwares
larifsofiene at gmail.com
Sat Oct 29 12:22:40 CEST 2011
I'm doing a MD simulation of a monomeric protein and i got different
results about hydrogen bonding from what another team has found (they use
other MD software ) , for example i find a Hydrogen bound between K 77 -
Asp 81 and they find K 77 - R 82, my question is :
Is hydrogen bounding different from one simulation to another (with the
same running time) and if not are hey different from one software to
If so, when publishing results is it scientifically credible to publish
value that are different arguing that internal gromacs mechanism of
computation are different then their home-built software?
thank for responding and good work , Gromacs is really great piece of art
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