Hello all
I am still new at this so please bear with me.
I am having some problems running the beginning of the FEW calculations. I
have set up my ligands to have all partial charges to be 0.0000 my headers
are in this order
Title: 000100010
178 185 0 0 0
SMALL
GASTEIGER
Energy = 0
The files are separated and in mol2 format. But when I run few I get this
error message:
ERROR:
Execution of external program failed. Please consult the log-file
/work/04306/mrivera3/maverick/zika/antechamber_am1.log
for more detailed information about the reasons for the program failure. at
/opt/apps/intel15/mvapich2_2_1/amber/14.0/AmberTools/src/FEW/libs/global.pm
line 372, <MOL>$
the antechamber log file states:
Info: Bond types are assigned for valence state 22 with penalty of 1
Total number of electrons: 697; net charge: 0
INFO: Number of electrons is odd: 697
Please check the total charge (-nc flag) and spin multiplicity (-m
flag)
Running: /opt/apps/intel15/mvapich2_2_1/amber/14.0/bin/sqm -O -i sqm.in -o
sqm.out
Error: cannot run "/opt/apps/intel15/mvapich2_2_1/amber/14.0/bin/sqm -O -i
sqm.in -o sqm.out" of bcc() in charge.c properly, exit
I am running simulations on the the TACC maverick server in Austin Texas.
Thank you
M. Rivera
Undergraduate assistant
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Received on Tue Nov 08 2016 - 13:00:02 PST
