hello,<br> i am trying to simulate zirconia using buckhingham potentials but i get nan values for energies and also in the confout file.i would like to know if anybody has succeeded in simulating metallic systems with buck potentials because i came across this mailing list which talks about a problem being there with t code regarding the exponential term in buck potentials.please help<br> here is my top file<br> please take some time to take a look in case i am goin wrong with t file<br> ;topology file <br> [ defaults ] <br> 2 <br> [ atomtypes ] <br> ;name mass charge ptype c6 c12 <br>
OX 15.99940 -2.0 A 21.95e+05 0.01490 2.691e-03<br> ZR 91.22420 4.0 A 0.0000000 1.00000 0.0000000 <br> [ nonbond_params ] <br> ; i j func a b c6 <br> OX OX 2 21.95e+05 0.01490 2.691e-03 <br> ZR OX 2 9.512e+04 0.03760 0.0000000<br> ZR ZR
2 0.0000000 1.00000 0.0000000 <br> [ moleculetype ] <br> ZR 0 <br> <br> [ atoms ] <br> 1 ZR 1 DP ZR 1 4.0 91.22420 <br> <br> [ moleculetype ] <br> OX 0 <br> <br> [ atoms ] <br> 1 OX 1 DP OX 2 -2.0 15.99940 <br> <br> [ system ] <br> ZIRCONIA <br> <br> [ molecules ] <br> ZR 2000 <br> OX 4000 <br> <br> thanking you<br> <br> pushyami atluri<br> <p> Send free SMS to your Friends on Mobile from
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