[交流] 使用Antechambe处理亚铁血红素HEM报错 已有1人参与

蛋白中含有亚铁血红素HEME，结构如下，使用Antechambe处理时报错： Running: /opt/amber10/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac Warning: the assigned bond types may be wrong, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase PSCUTOFF in define.h and recompile bondtype.c     Be cautious, use a large value of PSCUTOFF (>100) will significantly increase the computation time Error: cannot run "/opt/amber10/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in judgebondtype() of antechamber.c properly, exit 请大家指教，谢谢

回复此楼