-------- Forwarding messages --------
From: "杨满意" <ymy0664.163.com>
Date: 2016-11-03 21:40:07
To: ambermailpengfei.gmail.com
Subject: problems for running step 2 of MCPB.py
Dear Pengfei
Today I have another problems for running step 2 of MCPB.py modeling for the compound system [ (CH3)2CH=CH(CH2)3C=O(FeCl3)Ph]. I do not konw how to solve this problem and need your help. Relatived files are presented in the attachment. The problems like that:
Traceback (most recent call last):
File "/home/myyang/Programming/amber16/bin/MCPB.py", line 575, in <module>
ff_choice, gaff, frcmodfs, watermodel)
File "/home/myyang/Programming/amber16/lib/python2.7/site-packages/mcpb/gene_pre_frcmod_file.py", line 54, in gene_pre_frcmod_file
Params = get_parm_dict(ffchoice, gaff, frcmodfs)
File "/home/myyang/Programming/amber16/lib/python2.7/site-packages/lib/lib.py", line 523, in get_parm_dict
parmdict2 = read_dat_file(parmf2)
File "/home/myyang/Programming/amber16/lib/python2.7/site-packages/lib/lib.py", line 382, in read_dat_file
raise pymsmtError('Error of reading the .dat file! Please check it whether '
pymsmtexp.pymsmtError: Error of reading the .dat file! Please check it whether it has different parameter types mixed in one section!
Thanks you very much!
Best wishes!
Manyi Yang
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Received on Fri Nov 04 2016 - 00:30:02 PDT
