Dear Amber Users,
I am trying to generate the parameters of a Non-Heme system that have Iron (Fe) as a metal. I am fallowing this tutorial: (http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm)
I am facing this error.
******************************************************************
* *
*======================RESP Charge fitting=======================*
* *
******************************************************************
***Generating the 1st stage resp charge fitting input file...
***Generating the 2nd stage resp charge fitting input file...
***Doing the RESP charge fiting...
Traceback (most recent call last):
File "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/bin/MCPB.py", line 684, in <module>
premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
File "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/lib/python2.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 469, in resp_fitting
chgs = read_resp_file('resp2.chg')
File "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/lib/python2.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 24, in read_resp_file
chgs.append(float(i))
ValueError: invalid literal for float(): 20.058288-56.703649-15.155002
I have used Gaussian 09 for optimization, frequency calculation and Merz-Kollman population analysis.
I am facing this error at the 4th step of this tutorial where the ChgModB is used to perform the RESP charge fitting and generate the mol2 files.
I am highly acknowledged for your positive anticipation.
Thanks
Hafiz
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Received on Mon Oct 07 2019 - 04:00:01 PDT
