Resp fitting [Cu(isaepy)H2O]+

  babel -ig09 Cuisaepy_RESP.log -omol2 Cuisaepy_RESP.mol2
1 molecule converted
1 info messages 25 audit log messages 
  e Cuisaepy_RESP.mol2 
  atomtype -i Cuisaepy_RESP.mol2 -o Cuisaepy.ac -f mol2 -p gaff

WARNING: atom type of     C (cc) and     N (nc) may be wrong
  espgen -i Cuisaepy_RESP.log -o  Cuisaepy.esp
  respgen -i  Cuisaepy.ac -o  Cuisaepy.respin1 -f resp1
  respgen -i Cuisaepy.ac -o Cuisaepy.respin2 -f resp2
  resp -O -i Cuisaepy.respin1 -o Cuisaepy.respout1 -e Cuisaepy.esp -t qout_stage1
  resp -O -i Cuisaepy.respin2 -o Cuisaepy.respout2 -e Cuisaepy.esp -q qout_stage1 -t qout_stage2
  antechamber -i Cuisaepy.ac -fi ac -o Cuisaepy.ac -fo ac -c rc -cf qout_stage2

For atom[3]:Cu, the best APS is not zero, bonds involved by this atom are frozen
Info: Bond types are assigned for valence state 3 with penalty of 2

WARNING: atom type of   C13 (cc) and    N2 (nc) may be wrong

  prepgen -i Cuisaepy.ac -o Cuisaepy_resp.prep -f int -rn LIG -rf LIG.res
  parmchk -i Cuisaepy_resp.prep -f prepi -o Cuisaepy.frcmod
Segmentation fault
  cat Cuisaepy_RESP.mol2 | awk '{ sum+=$9} END {print sum}'
0.9999

# Este comando grava as cargas ESP no arquivo mol2
babel -ig09 Cuisaepy_RESP.log -omol2 Cuisaepy_RESP.mol2

atomtype -i Cuisaepy_RESP.mol2 -o Cuisaepy.ac -f mol2 -p gaff

espgen -i Cuisaepy_RESP.log -o  Cuisaepy.esp

respgen -i  Cuisaepy.ac -o  Cuisaepy.respin1 -f resp1
respgen -i Cuisaepy.ac -o Cuisaepy.respin2 -f resp2
resp -O -i Cuisaepy.respin1 -o Cuisaepy.respout1 -e Cuisaepy.esp -t qout_stage1
resp -O -i Cuisaepy.respin2 -o Cuisaepy.respout2 -e Cuisaepy.esp -q qout_stage1 -t qout_stage2


antechamber -i Cuisaepy.ac -fi ac -o Cuisaepy_resp.ac -fo ac -c rc -cf qout_stage2
prepgen -i Cuisaepy_resp.ac -o Cuisaepy_resp.prep -f int -rn LIG -rf LIG.res


parmchk -i Cuisaepy_resp.prep -f prepi -o Cuisaepy.frcmod

cat Cuisaepy_RESP.mol2 | awk '{ sum+=$9} END {print sum}'