Dear all,
I am trying to run TCPB with Terachem in Amber. I extracted one frame from the Amber MD simulation to use as test. I carried out my MD simulation in explicit solvent using the OPC water model. When I run my TCPB calculation, the calculation stops abruptly and I get the following message:
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
Cpptraj Generated Restart
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 5000
--------------------------------------------------------------------------------
Attached below is my input file:
Protein QM/MM HF/STO-3G/ff19SB NVE 20 steps (dt=0.5fs, no shake)
&cntrl
imin = 0, !no minimization
irest = 0, !restart
ntx = 1, !coordinates and velocities are read in
cut = 9999.9 !non-bonded interactions cutoff
dt = 0.0005, !0.5fs time step
ntb = 0, !no periodicity and PME off!
ntt = 0, !turn off thermostat
ntpr = 1, !print details to log every step
ntwx = 1, !write coordinates to mdcrd every 500 steps (every 250fs)
ntwr = 2, !write restart file at last step
nstlim = 20, !run for 20 steps
nscm = 0, !No removal of COM motion,
ioutfm = 1, !NetCDF MDCRD.
ntxo = 1, !Formatted ASCII restart file
ifqnt = 1,
/
&qmmm
qmmask = '.2411-2489,1387-1390,908-913,1397-1411,1911-1918,1095-1106,1476-1485,1457-1466,1847-1856',
qm_theory = 'TERACHEM',
/
&tc
host = 'localhost',
port = 12345,
method = 'rhf',
basis = 'sto-3g',
debug = 2,
/
EOF
Has anyone encountered this before?
Thanks,
Noureen
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Received on Fri May 31 2024 - 13:00:02 PDT
