Hi,
I am getting the following error when I tried to load the
1AMP_OH_chg2.prep file in x-leap. I have generated the 1AMP_OH_chg2.prep
file by running the script 1AMP_OH_toAmberFormats_sem.bcl in MCPB. Can you
please help me where I did wrong?
Welcome to LEaP!
Sourcing:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/cmd/oldff/leaprc.ff94
Log file: ./leap.log
Loading parameters:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/parm/parm94.dat
Reading title:
PARM94 for DNA, RNA and proteins with TIP3P Water. USE SCEE=1.2 in energy
progs
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/all_nucleic94.lib
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/all_amino94.lib
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/all_aminoct94.lib
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/all_aminont94.lib
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/ions94.lib
Loading library:
/usr/local/packages/amber/11/intel-11.1-mvapich-1.1/dat/leap/lib/solvents.lib
> ZNMP= loadamberprep 1AMP_OH_chg2.prep
Loading Prep file: ./1AMP_OH_chg2.prep
** got 3 atoms from IMPROPER line ( CA N H
) - expected 4 (skipping line)
** got 3 atoms from IMPROPER line ( CA N H
) - expected 4 (skipping line)
** got 3 atoms from IMPROPER line ( CA N H
) - expected 4 (skipping line)
** got 3 atoms from IMPROPER line ( CA N H
) - expected 4 (skipping line)
** got 3 atoms from IMPROPER line ( CA N H
) - expected 4 (skipping line)
>
>
>
Thanks,
Naveen Samala
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Received on Wed May 04 2011 - 14:00:03 PDT
