GROMACS version: 2020
GROMACS modification: No
Hi, we are trying to do simulations with orientation restraints based on NMR data, but they rapidly crash. It seems we are missing something. Any clues?
% gmx_mpi dump -s md1.tpr |grep -i ori
orire-fc = 10
orire-tau = 0
nstorireout = 100
functype[374]=ORIRES, ex= 0, label=1, power= 3, c= 6.08300018e+00, obs= 1.10000002e+00, kfac= 1.00000000e+00)
functype[375]=ORIRES, ex= 0, label=2, power= 3, c= 6.08300018e+00, obs=-4.00000006e-01, kfac= 1.00000000e+00)
functype[376]=ORIRES, ex= 0, label=3, power= 3, c= 6.08300018e+00, obs= 6.99999988e-01, kfac= 1.00000000e+00)
Orient. Rest.:
nr: 27
iatoms:
0 type=374 (ORIRES) 45 46
1 type=375 (ORIRES) 60 61
2 type=376 (ORIRES) 74 75
3 type=377 (ORIRES) 93 94
4 type=378 (ORIRES) 115 116
5 type=379 (ORIRES) 127 128
6 type=380 (ORIRES) 138 139
7 type=381 (ORIRES) 145 146
8 type=382 (ORIRES) 164 165
Ori. R. RMSD:
nr: 0
From the log file:
Found 1 orientation experiments
experiment 1 has 9 restraints
the fit group consists of 33 atoms and has total mass 418.33
Orientation experiment 1:
order parameter: 0.00023062
eig: 1.000 -0.137 0.977 0.165
eig: -0.705 0.847 0.029 0.532
eig: -0.295 -0.514 -0.212 0.831