Dear all,
I modeled a liquid crystal with GB potential under reduced temperature 1.9. It should be random structure according to several published papers. But what I got is perfect ordering structure.
About one week ago, I sent my GB parameters to the mail list and validated these parameters. If the GB parameters are right, the control of pressure or temperature has bugs maybe. Does anyone have the similar opinion with me? Are there some information missed in kinetic energy calculation for temperature or in Virial for pressure? So I tried a series of pressures ( style xyz) and temperatures. Where these bugs are ? thanks a million.
When the temperature is 1.9 and the pressure is lower than 1.4 the system will be disorder but without expected phase transition in other temperature.
npt GB npt/asphere 1.9 1.9 0.1 xyz
P set
P real
density
order
1 1 10
1.00
0.85
0.1186
0.0330
2 2 10
2.00
1.77
0.1900
0.9360
1.2
1.20
1.04
0.1286
0.0290
1.3
1.30
1.13
0.1332
0.0260
1.4-2
1.40
1.23
0.1383
0.0640
1.4
1.40
1.23
0.1378
0.0450
1.45
1.45
1.24
0.1703
0.8900
1.5
1.50
1.29
0.1653
0.9100
1.55
1.55
1.33
0.1733
0.8500
1.6
1.60
1.37
0.1787
0.9180
1.8
1.80
1.57
0.1844
0.9270
2
2.00
1.77
0.1891
0.9360
When the pressure is 2 and the temperature is higher than disordered system will be gotten. But there is not expected order parameter changing gradually.