Skip to content

GitLab

"platforms/common/src/kernels/gbsaObc_cpu.cc" did not exist on "43c8e814983d86c09f8a5d9e21a81536c9dd198f"
Switch branch/tag
Find file Normal viewHistoryPermalink
water_methanol.prm 1.36 KB
Newer Older
Zheng Gong's avatar
bug fix for constraints and rigidWater in CharmmPsfFile  
Zheng Gong committed
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39 
* CHARMM FORCE FIELD GENERATED BY fftool
*

ATOMS
  MASS     1    Hw   1.0080
  MASS     2    Ow  15.9990
  MASS     3   CTO  12.0110
  MASS     4   H1O   1.0080
  MASS     5    OH  15.9990
  MASS     6    HO   1.0080

BONDS
    Ow    Hw   517.630258     1.000000
   H1O   CTO   339.997610     1.090000
    OH   CTO   320.004780     1.410000
    HO    OH   552.999522     0.945000

ANGLES
    Hw    Ow    Hw    37.950526   109.470000
   H1O   CTO   H1O    32.994742   107.800000
   H1O   CTO    OH    35.002390   109.500000
   CTO    OH    HO    54.995220   108.500000

DIHEDRALS
    HO    OH   CTO   H1O     0.225000        3        0

NONBONDED
!VLJ = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!atom    ignored      epsilon      Rmin/2     ignored     eps,1-4     Rmin/2,1-4
    Hw     0.000000    -0.000000     0.000000     0.000000    -0.000000     0.000000
    Ow     0.000000    -0.155425     1.776577     0.000000    -0.077713     1.776577
   CTO     0.000000    -0.065999     1.964309     0.000000    -0.033000     1.964309
   H1O     0.000000    -0.030000     1.403078     0.000000    -0.015000     1.403078
    OH     0.000000    -0.170000     1.751041     0.000000    -0.085000     1.751041
    HO     0.000000    -0.000000     0.000000     0.000000    -0.000000     0.000000

END