[AMBER] Error using MCPB.py

From: Hafiz Saqib Ali <hafizsaqib.ali.manchester.ac.uk>
Date: Mon, 7 Oct 2019 10:58:32 +0000

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


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.


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Received on Mon Oct 07 2019 - 04:00:01 PDT
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