Dear Dr Dubbeldam,
I tried to do a GibbsEnsemble simulation of ethanediol with the TraPPE modell. First I had some problems reading in the IntraCoulomb interactions. In the Outputfile Raspa set a scaling value of e-314 for some of them. After setting some extra IntraVDW interactions that I just scaled to zero it now seems that raspa is reading them in properly. But the Simulation gets somehow stuck. There is no exchange between the boxes and also the gibbsvolumechangemove is not working anymore (is not accepted). Here is my molecule.def file:
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
0.0
0.0
0.0
# Number Of Atoms
6
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
6
# atomic positions
0 H_alc
1 O_alc
2 CH2_alc
3 CH2_alc
4 O_alc
5 H_alc
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 7 0 4 0 0 3 0 0 0 0 0 0 6 6
# Bond stretch: atom n1-n2, type, parameters
0 1 FIXED_BOND 0.945
1 2 FIXED_BOND 1.43
2 3 FIXED_BOND 1.54
3 4 FIXED_BOND 1.43
4 5 FIXED_BOND 0.945
0 4 LJ_12_6_BOND 75000000 0
1 5 LJ_12_6_BOND 75000000 0
# Bond bending: atom n1-n2-n3, type, parameters
0 1 2 HARMONIC_BEND 55400 108.5
1 2 3 HARMONIC_BEND 50400 109.47
2 3 4 HARMONIC_BEND 50400 109.47
3 4 5 HARMONIC_BEND 55400 108.5
# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL 0.0 209.82 -29.17 187.93
1 2 3 4 TRAPPE_DIHEDRAL 503.24 0.0 -251.62 1006.47
2 3 4 5 TRAPPE_DIHEDRAL 0.0 209.82 -29.17 187.93
# intra vdw
0 3
0 3
0 3
0 3
0 3
0 3
# intra C
0 3
0 4
0 5
1 4
1 5
2 5
# Number of config moves
0
I did exactly the same simulation for 1-5 pentanediol and everything is working fine (Same simulation.input, pseudo_atoms and forcefield files). This one does not have the LJ_12_6_BOND repulsive term. Can you point out anything that I missed?
Thanks in advance!
Best
Christopher
