methanol.itp

来自「最著名最快的分子模拟软件」· ITP 代码 · 共 37 行

#ifndef _FF_GROMOS96

[ atomtypes ]
;   type      mass    charge    ptype       c6            c12
    OMET    15.999    -0.69     A	2.6169e-3      2.5231e-6
      OW    15.999    -0.82     A	2.6170e-3      2.6330e-6
    CMET    15.035     0.29     A	8.8758e-3     17.8426e-6
       H     1.008     0.4      A	0.0            0.0
      HW     1.008     0.41     A	0.0            0.0
#endif

[ moleculetype ]
; name  nrexcl
Methanol        2

[ atoms ]
;   nr  type    resnr   residu  atom    cgnr    charge	mass
#ifdef _FF_GROMOS96
1       CMET     1       MeOH    Me1     1        0.176 15.035   
2       OMET     1       MeOH    O2      1       -0.574 15.999 
3       H        1       MeOH    H3      1        0.398  1.008 
#else
1       CMET     1       MeOH    Me1     1        0.29  15.035
2       OMET     1       MeOH    O2      1       -0.69  15.999
3       H        1       MeOH    H3      1        0.40   1.008
#endif

[ bonds ]
;  ai  aj funct           c0           c1
1       2	1	   0.13600     376560.
2       3	1	   0.10000     313800.

[ angles ]
;  ai    aj    ak       funct   c0      c1
    1     2     3       1       108.53  397.5