It seems the tinker in the docker image is a modified version, supporting only amoeba force field and single chain system? I failed with amber14sb and multi-chain system:
INFO:AsyncQMMM:========== MM1 (Tinker QM) Forces Debug ==========
INFO:AsyncQMMM:Atoms: 443, H: 162
INFO:AsyncQMMM:MM1 forces — mean: 27149.2357, max: 264915.7384, min: 0.2687
INFO:AsyncQMMM:MM1 forces on H — mean: 32457.6367, max: 264915.7384
INFO:AsyncQMMM:MM1 forces on non-H — mean: 24088.8764, max: 251582.3957
INFO:AsyncQMMM: atom[221] Z=1 name=H5'' F=(84494.73, 250672.19, -14298.28) |F|=264915.74
INFO:AsyncQMMM: atom[233] Z=8 name=O6 F=(-73869.05, -240330.55, -8848.40) |F|=251582.40
INFO:AsyncQMMM: atom[16] Z=7 name=N4 F=(109119.41, -163192.95, 31513.62) |F|=198826.79
INFO:AsyncQMMM: atom[4] Z=1 name=H5'' F=(-109964.28, 161579.00, -7249.25) |F|=195582.38
INFO:AsyncQMMM: atom[362] Z=7 name=N6 F=(-62671.95, 154336.18, -16121.46) |F|=167353.91
INFO:AsyncQMMM:=====================================================
INFO:AsyncQMMM:========== MM2 (Tinker Full) Forces Debug ==========
INFO:AsyncQMMM:Atoms: 15800, H: 10392
INFO:AsyncQMMM:MM2 forces — mean: 762.0778, max: 264916.4098, min: 0.0322
INFO:AsyncQMMM:MM2 forces on H — mean: 506.7966, max: 264916.4098
INFO:AsyncQMMM:MM2 forces on non-H — mean: 1252.6255, max: 251583.3180
INFO:AsyncQMMM: atom[221] Z=1 name=H5'' F=(84495.15, 250672.80, -14297.64) |F|=264916.41
INFO:AsyncQMMM: atom[233] Z=8 name=O6 F=(-73869.27, -240331.39, -8849.86) |F|=251583.32
INFO:AsyncQMMM: atom[16] Z=7 name=N4 F=(109119.67, -163192.87, 31513.67) |F|=198826.87
INFO:AsyncQMMM: atom[4] Z=1 name=H5'' F=(-109964.91, 161579.64, -7250.42) |F|=195583.31
INFO:AsyncQMMM: atom[362] Z=7 name=N6 F=(-62672.03, 154336.20, -16121.37) |F|=167353.95
INFO:AsyncQMMM:======================================================
When run with single chain and amoebabio18, the forces go back to normal numbers
Can you commit the source code of that tinker?
It seems the tinker in the docker image is a modified version, supporting only amoeba force field and single chain system? I failed with amber14sb and multi-chain system:
INFO:AsyncQMMM:========== MM1 (Tinker QM) Forces Debug ==========
INFO:AsyncQMMM:Atoms: 443, H: 162
INFO:AsyncQMMM:MM1 forces — mean: 27149.2357, max: 264915.7384, min: 0.2687
INFO:AsyncQMMM:MM1 forces on H — mean: 32457.6367, max: 264915.7384
INFO:AsyncQMMM:MM1 forces on non-H — mean: 24088.8764, max: 251582.3957
INFO:AsyncQMMM: atom[221] Z=1 name=H5'' F=(84494.73, 250672.19, -14298.28) |F|=264915.74
INFO:AsyncQMMM: atom[233] Z=8 name=O6 F=(-73869.05, -240330.55, -8848.40) |F|=251582.40
INFO:AsyncQMMM: atom[16] Z=7 name=N4 F=(109119.41, -163192.95, 31513.62) |F|=198826.79
INFO:AsyncQMMM: atom[4] Z=1 name=H5'' F=(-109964.28, 161579.00, -7249.25) |F|=195582.38
INFO:AsyncQMMM: atom[362] Z=7 name=N6 F=(-62671.95, 154336.18, -16121.46) |F|=167353.91
INFO:AsyncQMMM:=====================================================
INFO:AsyncQMMM:========== MM2 (Tinker Full) Forces Debug ==========
INFO:AsyncQMMM:Atoms: 15800, H: 10392
INFO:AsyncQMMM:MM2 forces — mean: 762.0778, max: 264916.4098, min: 0.0322
INFO:AsyncQMMM:MM2 forces on H — mean: 506.7966, max: 264916.4098
INFO:AsyncQMMM:MM2 forces on non-H — mean: 1252.6255, max: 251583.3180
INFO:AsyncQMMM: atom[221] Z=1 name=H5'' F=(84495.15, 250672.80, -14297.64) |F|=264916.41
INFO:AsyncQMMM: atom[233] Z=8 name=O6 F=(-73869.27, -240331.39, -8849.86) |F|=251583.32
INFO:AsyncQMMM: atom[16] Z=7 name=N4 F=(109119.67, -163192.87, 31513.67) |F|=198826.87
INFO:AsyncQMMM: atom[4] Z=1 name=H5'' F=(-109964.91, 161579.64, -7250.42) |F|=195583.31
INFO:AsyncQMMM: atom[362] Z=7 name=N6 F=(-62672.03, 154336.20, -16121.37) |F|=167353.95
INFO:AsyncQMMM:======================================================
When run with single chain and amoebabio18, the forces go back to normal numbers
Can you commit the source code of that tinker?