hydro.bonds

分子动力学模拟程序

#    hydrogen bonds parameters
#    C*R**12-D*R**10
#     in kJ/M *A**n
#   
#      notations:
#     donors       acceptors
#     NB    11       H     1
#     NC    12       HO    2
#     O2    13       H2    3
#     O     14       H3    4
#     OH    15       HS    5
#     S     16
#     SH    17
35  
#I    J        C         D        atom I     atom J (amber)
1    11      31640     9986          H         NB
1    12      42865    12858          H         NC
1    13      16827     5900          H         O2
1    14      31640     9986          H         O
1    15      31640     9986          H         OH
1    16    1112516   146659          H         S
1    17    1112516   146659          H         SH
2    11      31640     9986          HO        NB
2    12      31640     9986          HO        NC
2    13      16827     5900          HO        O2
2    14      31640     9986          HO        O
2    15      31640     9986          HO        OH
2    16    1112516   146659          HO        S
2    17    1112516   146659          HO        SH
3    11      16827     5900          H2        NB
3    12      33627    11800          H2        NC
3    13      16827     5900          H2        O2
3    14      42865    12858          H2        O
3    15      16827     5900          H2        OH
3    16    1112516   146659          H2        S
3    17    1112516   146659          H2        SH
4    11      16827     5900          H3        NB
4    12      16827     5900          H3        NC
4    13      16827     5900          H3        O2
4    14      31640     9986          H3        O
4    15      31640     9986          H3        OH
4    16    1112516   146659          H3        S
4    17    1112516   146659          H3        SH 
5    11      59386    12820          HS        NB
5    12      59386    12820          HS        NC
5    13      59386    12820          HS        O2
5    14      59386    12820          HS        O
5    15      59386    12820          HS        OH
5    16    1112516   146659          HS        S
5    17    1112516   146659          HS        SH