1debug 2
2numsteps 10500
3firststep 0
4
5posfile bpti.pdb
6psffile bpti.psf
7parfile bpti.par
8temperature 300
9
10# seed 29062783
11# seed 1269547
12seed 7536031
13
14
15outputfreq 1
16
17allenergiesfile bpti.out.energies.lf
18
19boundaryConditions Periodic
20# cellBasisVector1 64.32 0 0
21# cellBasisVector2 0 51.167 0
22# cellBasisVector3 0 0 51.272
23
24cellManager Cubic
25cellsize 4
26
27# shadowEnergy true
28# removeLinearMomentum  1
29# removeAngularMomentum 1
30
31Integrator {
32
33    level 0 Leapfrog {
34
35        timestep 0.5
36
37        force Improper
38        force Dihedral
39        force Bond
40        force Angle
41
42        force Coulomb
43             -algorithm NonbondedSimpleFull
44
45        force LennardJones
46             -algorithm NonbondedSimpleFull
47
48    }
49
50}
51
52