Dear all,
I have run multiple runs of a system using the following command:
mdrun_mpi -deffnm md -multi 8 >& main.log
in which the md.tpr is obtained from grompp with md.mdp file containting
the following parameters to get different initial velocities for each run:
###########################
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
###########################
But still out of these 8 parallel runs, there are always certain number
of trajectories overlapping each other.
Anyone has a clue?
Many thanks in advance.
Lizhe
--
Lizhe Zhu
Van 't Hoff Institute for Molecular Sciences
University of Amsterdam
Nieuwe Achtergracht 166
1018 WV Amsterdam
room: B6.38
phone: (+31) 20 525 6541
l....@uva.nl
http://molsim.chem.uva.nl/users/zhu/index.html
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