Thanks but, no matter how much I read the manual, it is still difficult for me.
I tried convert the value but still the aggregation keeps happening.
It’s been stuck for several weeks without a solution.
I would really appreciate it if you could teach me…
Thanks…
[ Benzene ]
13
1ben C1 1 -0.001 0.001 -0.006
1ben C2 2 0.003 -0.067 -0.128
1ben C3 3 0.007 -0.206 -0.130
1ben C4 4 0.006 -0.277 -0.011
1ben C5 5 0.002 -0.210 0.110
1ben C6 6 -0.001 -0.071 0.113
1ben H1 7 -0.003 0.109 -0.004
1ben H2 8 0.004 -0.011 -0.221
1ben H3 9 0.010 -0.258 -0.225
1ben H4 10 0.009 -0.385 -0.013
1ben H5 11 0.002 -0.266 0.203
1ben H6 12 -0.004 -0.019 0.208
1ben M1 13 0.003 -0.138 -0.009
0.27600 9.88200 8.65000
[ atomtypes ]
;name bond_type mass charge ptype sigma epsilon Amb
ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094
ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150
hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157
Vb Vb 0.00000 0.00000 V 0.00000e+00 0.00000e+00
[ nonbond_params ]
; i j func V(c6) W(c12)
Vb Vb 1 1.0691e-01 4.1840e-02
[ moleculetype ]
;name nrexcl
ben 3
[ virtual_sites2 ]
; Site from funct a
13 1 4 1 0.5