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yuyuping121

铜虫 (小有名气)

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虫号: 1233754
注册: 2011-03-15
性别: MM
专业: 电化学

[求助] 用Ambertool转换小分子力场时出错

[root@localhost 6]# antechamber -i 9.out -fi gout -o 9.mol2 -fo mol2 -c resp

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the bond number exceeds MAXBOND, reallocate memory automatically

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
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 "/usr/local/amber11/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in judgebondtype() of antechamber.c properly, exit

高斯文件正常结束的，结构我看看也没什么问题啊，就是出错，求高手指点？？
我的分子只有C H O N
不过有300个原子

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