[Xmd-support] coalescence xmd

[Hector B. <he...@gm...>]

Dear Jon,

Thanks for your suggestions, but Im still having a problem to collide the 2
clusters. You are right I want to collide two Au clusters, so I have
changed the coordinate file by one in which I have two Au clusters, however
when the simulation started both particles moves to the same direction i.e.
seems like xmd just see one whole system and cannot assign a different
velocity to each cluster or maybe there is something different. What I
would like to do is to assign a positive velocity to the cluster on the
left and the same but opposite to the cluster on the right so then they
will collide, but I cannot make it. Here is again the input file that Im
using, I will appreciate any other suggestion. Thanks!!!!

read au.txt

box 300 300 300
surface on x y z
read relax_opt_Au_Au-Cubo_147_coord

typename 1 au

select type 1
mass 196.97

select type 1
mass 196.97

dtime 1.5e-15

clamp -1
itemp 300


select type 1
velocity linear  1 0 0  3.0e4


select type 1
velocity linear  1 0 0  -3.0e4


write xmol Cubo147_v3_T300_Au.xyz

esave 100 energy_147_v3_T300_Au.e


repeat 100

cmd 500

write xmol +Cubo147_v3_T300_Au.xyz
write file +Cubo147_v3_T300_Au.out particle
write pdb config-tmp_Cubo147_v3_T300_Au.pdb
write file +Cubo147_v3_T300_Au.dat temp

end




-Hector