[gmx-users] stability of the simulation

Dmitry Kovalsky dikov at imbg.org.ua
Fri Mar 5 19:32:01 CET 2004


I have noticed few times that trajectories from the one tpr file but computed 
on different hardware could diverse significantly. (i.e. RMSD of Ca atoms 
after 7 ns of the simulation is 1.6 and 0.3!!!).

What for the difference could be attributed?
Does this mean that one cann't investigate dynamics of a protein from a single 


Sincerely yours,

Ph.D. Student Dmytro Kovalskyy
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
Kiev-143, 03143

E-mail: dikov at imbg.org.ua
Fax:  +380 (44) 266-0759
Tel.: +380 (44) 266-5589

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