[DFTB-Plus-User] A MD process including three molecules has failed

[张海杰]

Dear All:


We have done a MD process including a sulfuric acids and two ammonia with the DFTB.
These three molecules contact with each other through hydrogen bonds. The time scale of 
MD is 100ps. The result shows that after 50ps only one  ammonia contact with sulfuric acids
through hydrogen bonds. The another ammonia has gone further away from the sulfuric making
the distance several tens angstrom or even more. I attached the dftb_in.hsd to search help.I
would be really thankful for any help.


Best regards.
Haijie Zhang


Geometry = GenFormat { <<< "geom-opt.gen" } Driver = VelocityVerlet { Steps = 100000 TimeStep [Femtosecond] = 1.000000000000000 Thermostat = NoseHoover { Temperature [Kelvin] = 200 CouplingStrength [cm^-1] = 800 } OutputPrefix = "geom.out" } Hamiltonian = DFTB { SCC = Yes SCCTolerance = 1.0E-005 # Identical to Fan MaxSCCIterations = 9999 Mixer = Broyden { MixingParameter = 5.000000000000000E-002 CachedIterations = 8 } MaxAngularMomentum = { O = "p" H = "s" N = "p" S = "p" } Charge = 0.000000000000000E+000 SpinPolarisation = {} Eigensolver = Standard {} # Slow! Dispersion = LennardJones { Parameters = UFFParameters {} } Filling = Fermi { Temperature [Kelvin] = 1.000000000000000E-008 } SlaterKosterFiles = { O-O = "/home/lt/3ob-2-1/O-O.skf" O-H = "/home/lt/3ob-2-1/O-H.skf" O-N = "/home/lt/3ob-2-1/O-N.skf" O-S = "/home/lt/3ob-2-1/O-S.skf" H-O = "/home/lt/3ob-2-1/O-H.skf" H-H = "/home/lt/3ob-2-1/H-H.skf" H-N = "/home/lt/3ob-2-1/N-H.skf" H-S = "/home/lt/3ob-2-1/S-H.skf" N-O = "/home/lt/3ob-2-1/N-O.skf" N-H = "/home/lt/3ob-2-1/N-H.skf" N-N = "/home/lt/3ob-2-1/N-N.skf" N-S = "/home/lt/3ob-2-1/N-S.skf" S-O = "/home/lt/3ob-2-1/S-O.skf" S-H = "/home/lt/3ob-2-1/S-H.skf" S-N = "/home/lt/3ob-2-1/S-N.skf" S-S = "/home/lt/3ob-2-1/S-S.skf" } ReadInitialCharges = No } Options = { WriteAutotestTag = Yes RandomSeed = 12321 } ParserOptions = { ParserVersion = 4 }









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