[gmx-users] stability of the simulation
ichorny at maxwell.compbio.ucsf.edu
Fri Mar 5 20:05:01 CET 2004
How did you seed you initial velocities?
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]
On Behalf Of Dmitry Kovalsky
Sent: Friday, March 05, 2004 10:31 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] stability of the simulation
I have noticed few times that trajectories from the one tpr file but
on different hardware could diverse significantly. (i.e. RMSD of Ca
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
Ph.D. Student Dmytro Kovalskyy
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
E-mail: dikov at imbg.org.ua
Fax: +380 (44) 266-0759
Tel.: +380 (44) 266-5589
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