hey,<br> i am trying to simulate zirconia and i have mentioned my efforts before.<br> 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???<br> here is my topology.<br> thanx a lot in advance.<br> ;topology file <br> [ defaults ] <br> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ <br> 2 1
no 1.0 1.0 <br> [ atomtypes ] <br> ;name mass charge ptype c6 c12 <br> OX 15.99940 -1.30 A 2348.3193 0.0547148 51.712e-28<br> ZR 91.22420 2.70 A 0.0000000 0.0000000 0.0000000 <br> [ nonbond_params ] <br> ; i j
func a b c6 <br> OX OX 2 2348.3193 0.0547148 51.712e-28 <br> ZR OX 2 9.512e+04 0.0376000 0.0000000<br> ; ZR ZR 2 0.0000000 1.0000000 0.0000000 <br> [ moleculetype ] <br> ZR 3 <br> <br> [ atoms ] <br> 1 ZR 1 DP ZR
1 -1.3 91.22420 <br> <br> [ moleculetype ] <br> OX 3 <br> <br> [ atoms ] <br> 1 OX 1 DP OX 2 2.7 15.99940 <br> <br> [ system ] <br> ZIRCONIA <br> <br> [ molecules ] <br> ZR 7932 <br> OX 15835 <br> <br> <br> <p> 
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