Hello,
I try running abfQMMM with Terachem, but get errors. In Amber output:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
SANDER BOMB in subroutine read_results (qm2_extern_tc_module)
Error reading TeraChem output from file tc_job.dat
("FINAL ENERGY" or "dE/dX" or "MM / Point charge part" not found)
I see in qmmm_region.pdb unexpected symbols at beginning of each solvent
molecule like:
ATOM 24 H QMR 1 -13.008 -4.640 -0.398
ATOM 25 ^.^. QMR 1 14.877 4.317 -5.901
ATOM 26 ^.^. QMR 1 15.450 4.562 -4.987
ATOM 27 C QMR 1 16.098 4.921 -3.712
ATOM 28 H QMR 1 16.794 4.159 -3.360
ATOM 29 H QMR 1 16.520 5.912 -3.881
ATOM 30 H QMR 1 15.386 5.032 -2.894
END
Consistent with qmmm_region.pdb error I see in terachem output:
Inconsistent number of atoms in coordinate file: Found 24 Expected 30
DIE called at line number 1447 in file terachem/io.cpp
Running QMMM for only one molecule works with terachem for the same system.
Below the used Amber &qmmm and &tc parameters:
&qmmm
qmmask = ':1',
coremask=''
buffermask=''
abfqmmm=1,
r_core_in=3
r_core_out=3.5
r_qm_in=3
r_qm_out=3
r_buffer_in=4
r_buffer_out=4.5
qmcut = 8,
qmcharge = 0,
qmshake = 0,
qm_theory = 'EXTERN',
qm_ewald = 0,
qmgb = 0,
verbosity = 2,
writepdb = 1,
/
&tc
executable = 'terachem',
use_template = 1,
/
Any advice on how to fix this error?
Eugen
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Received on Tue Jan 12 2021 - 10:30:02 PST
