求助 生成配体的拓扑文件报错

watermelon_

从晶体结构1A2B中提取配体GSP的坐标，生成lig.pdb文件
使用reduce lig.pdb > lig_h.pdb   进行加氢
之后用antechamber -i lig_new.pdb -fi pdb -o lig.mol2 -fo mol2 -c bcc -s 2生成mol2文件时报错，请问怎么解决
试了一下改用obabel lig.pdb -O lig_h.pdb -h  来加氢 还是报错

watermelon_

Running: /home/cluo-lab/Amber22_cuda/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac

Running: /home/cluo-lab/Amber22_cuda/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Info: Total number of electrons: 267; net charge: 0
Info: The number of electrons is odd (267).
      Please check the total charge (-nc flag) and spin multiplicity (-m flag).

Running: /home/cluo-lab/Amber22_cuda/bin/sqm -O -i sqm.in -o sqm.out
/home/cluo-lab/Amber22_cuda/bin/wrapped_progs/antechamber: Fatal Error!
Cannot properly run "/home/cluo-lab/Amber22_cuda/bin/sqm -O -i sqm.in -o sqm.out".

student0618

报错已写得很清楚要给net charge了哦。