Hi, all,
I was wondering about the force given by Gromacs. One is in the .trr and
.tpr file. When I read then with gmxdump, they are all zeros:
traj.trr frame 0:
natoms= 24000 step= 0 time=0.0000000e+00 lambda= 0
box (3x3):
box[ 0]={ 3.24900e+00, 0.00000e+00, 0.00000e+00}
box[ 1]={ 0.00000e+00, 5.62743e+00, 0.00000e+00}
box[ 2]={ 0.00000e+00, 0.00000e+00, 1.04120e+01}
f (24000x3):
f[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
f[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
f[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
f[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
....
When I use mdrun -pforce 0 to get all the non-zero force, I get:
step 0 atom 4687 x 0.975 3.189 0.781 force 3.58158e+02
step 0 atom 4688 x 0.975 3.189 0.586 force 7.16316e+00
step 0 atom 4689 x 0.975 3.189 0.586 force 3.65324e+02
step 0 atom 4690 x 0.812 3.095 1.041 force 3.58167e+02
step 0 atom 4691 x 0.812 3.095 0.846 force 7.16314e+00
....
Why this happens? Thanks in advance.
Shuangxing Dai
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