Hi everyone!
I have been trying to do QM/MM calculation in enzymatic system using QUICK
Residues within qm boundary have charge 1.25956 au but it seems QUICK only
accepts integer value of charge so I am getting error like this,
At line 531 of file
/home/amber22_src/AmberTools/src/sqm/qm2_read_nm_and_alloc.F90 (unit = 5,
file = 'run_2.in')
Fortran runtime error: Cannot match namelist object name .25956
Error termination. Backtrace:
#0 0x2ac64bf89bdd in finalize_transfer
at ../../../libgfortran/io/transfer.c:4305
#1 0x99407b in ???
#2 0x607be2 in ???
#3 0x605f35 in ???
#4 0x605f90 in ???
#5 0x2ac65837d554 in ???
#6 0x44b678 in ???
#7 0xffffffffffffffff in ???
How should I proceed for this?
regards
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
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Received on Fri May 31 2024 - 03:30:02 PDT
