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methanol.patch

Patch to methanol.itp - Shun Sakuraba, 10/18/2010 06:50 AM

View differences:

share/top/gromos43a1.ff/methanol.itp
2 2

  
3 3
[ atomtypes ]
4 4
;   type      mass    charge    ptype       c6            c12
5
    OMET    15.999    -0.69     A	2.6169e-3      2.5231e-6
5
    OMet    15.999    -0.69     A	2.6169e-3      2.5231e-6
6 6
      OW    15.999    -0.82     A	2.6170e-3      2.6330e-6
7
    CMET    15.035     0.29     A	8.8758e-3     17.8426e-6
7
    CMet    15.035     0.29     A	8.8758e-3     17.8426e-6
8 8
       H     1.008     0.4      A	0.0            0.0
9 9
      HW     1.008     0.41     A	0.0            0.0
10 10
#endif
......
16 16
[ atoms ]
17 17
;   nr  type    resnr   residu  atom    cgnr    charge	mass
18 18
#ifdef _FF_GROMOS96
19
1       CMET     1       MeOH    Me1     1        0.176 15.035   
20
2       OMET     1       MeOH    O2      1       -0.574 15.999 
19
1       CMet     1       MeOH    Me1     1        0.176 15.035   
20
2       OMet     1       MeOH    O2      1       -0.574 15.999 
21 21
3       H        1       MeOH    H3      1        0.398  1.008 
22 22
#else
23
1       CMET     1       MeOH    Me1     1        0.29  15.035
24
2       OMET     1       MeOH    O2      1       -0.69  15.999
23
1       CMet     1       MeOH    Me1     1        0.29  15.035
24
2       OMet     1       MeOH    O2      1       -0.69  15.999
25 25
3       H        1       MeOH    H3      1        0.40   1.008
26 26
#endif
27 27