Dear Professor David,
When I calculate the Rosenbluth Weight of water in a box with a size of 30 * 30 * 30, it fails and shows "No atoms can be grown, check the connectivity of your molecule", Could you tell me how to sovle this problem? It happends in both the water defination files defined by me and the original file in RASPA.
The file defined by me:
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
647.14
22064000.0
-0.217000
# Number Of Atoms
4
# Number Of Groups
1
# H2O-group
rigid
# number of atoms
4
0 Ow -3.0782 0.8693 0.7624
1 Hw -3.3972 1.5074 1.4005
2 Hw -2.1210 0.8693 0.7624
3 Lw -3.0064 0.9436 0.8327
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
# Bond stretch: atom n1-n2, type, parameters
0 1 RIGID_BOND
0 2 RIGID_BOND
# Number of config moves
0
The original file in RASPA
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
647.14
22064000.0
-0.217000
# Number Of Atoms
3
# Number Of Groups
1
# H2O-group
rigid
# number of atoms
3
0 Ow 0.8660 -0.5000 0.0000
1 Hw 1.7321 -0.0000 0.0000
2 Hw 0.0000 0.0000 0.0000
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
# Bond stretch: atom n1-n2, type, parameters
0 1 RIGID_BOND
0 2 RIGID_BOND
# Number of config moves
0
Another thing it that, some articles published in journals involves multi-component adsorption, but I tried yestaday, but it failed with an error, so could you please tell me how to work it out?
I will be very grateful if you give me some instructions and advices, thank you very much.
Best Regard,
Monica Gao.
