[gmx-users] overlapping trajectories in multiple MD runs

[Lizhe Zhu]

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.zhu at uva.nl

http://molsim.chem.uva.nl/users/zhu/index.html