hey,
i am trying to simulate zirconia and i have mentioned my efforts before.
when i am trying to simulate a simple 4nm particle at the end of the run i get
a amorphous system.same thing when i am trying for a 10nm particle the run
takes a pretttttyyyyyyy long time to even start.the 4nm particle run finishes
in 20 min and for the 10nm it doesnt even start in 40 minutes.so can u pleasee
tell me what can be the problem..is it just the processor speed or t values of
forces going bersek because i get a amorphous system at the end???
here is my topology.
thanx a lot in advance.
;topology file
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
2 1 no 1.0 1.0
[ atomtypes ]
;name mass charge ptype c6 c12
OX 15.99940 -1.30 A 2348.3193 0.0547148 51.712e-28
ZR 91.22420 2.70 A 0.0000000 0.0000000 0.0000000
[ nonbond_params ]
; i j func a b c6
OX OX 2 2348.3193 0.0547148 51.712e-28
ZR OX 2 9.512e+04 0.0376000 0.0000000
; ZR ZR 2 0.0000000 1.0000000 0.0000000
[ moleculetype ]
ZR 3
[ atoms ]
1 ZR 1 DP ZR 1 -1.3 91.22420
[ moleculetype ]
OX 3
[ atoms ]
1 OX 1 DP OX 2 2.7 15.99940
[ system ]
ZIRCONIA
[ molecules ]
ZR 7932
OX 15835
---------------------------------
Office firewalls, cyber cafes, college labs, don't allow you to download CHAT?
Here's a solution! _______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
