标题: 求助MCPB.py计算RESP的时候报错 [打印本页] 作者Author: caroline 时间: 2020-9-2 19:00 标题: 求助MCPB.py计算RESP的时候报错 请问各位老师，我在计算MCPB.py计算RESP的时候，出现报错：=========================Checking models==========================
***Check the large model...
Good. The charges and atom numbers are match for the large model.
Good. There are 100 atoms in the large model.
***Check the standard model...
Traceback (most recent call last):
File "/public/software/amber20/amber20/bin/MCPB.py", line 685, in <module>
premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
File "/public/software/amber20/amber20/lib/python2.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 521, in resp_fitting
raise pymsmtError('Error: the charges and atom numbers are mismatch '
pymsmt.exp.pymsmtError: Error: the charges and atom numbers are mismatch for the standard model!
这是什么原因呢？
谢谢！
作者Author: DoubeeTwT 时间: 2020-9-2 21:00
你的电荷和原子数目不匹配，最后一行结尾有报错信息作者Author: 八月的雨季 时间: 2020-9-4 21:19
the charges and atom numbers are mismatch for the standard model作者Author: 18217265596 时间: 2022-4-27 17:48
您好 我遇到了同样的报错 你解决了吗之前的作者Author: Albert0906 时间: 2023-3-21 11:03
在$AMBER/lib/python3.9/site-packages/pymsmt/mcpb/resp_fitting.py的“if len(stlist) != len(stdict):”下面加“print(str(len(stlist)));print(stlist);print(str(len(stdict)));print(stdict)"检查stlist和stdict，如果pdb里原子名重复会令stdict的与stlist长度不一致，此时需要修改pdb中重复的原子名字作者Author: zxczxc 时间: 2025-4-1 20:02
你好，我也遇到同样的问题，请问你是怎么解决的呢 作者Author: zyz1303911576 时间: 2025-7-10 11:09