Hello,
I am trying to run a the second step of MCPB.py but am encountering a
ValueError when trying to generate an frcmod file using the seminario
method.MCPB.py does not seem to convert the 'Force' string to a float. MCPB
produces an incomplete frcmod file that is missing angle, bond, and
dihedral parameters for the Copper. The necessary gaussian files did not
seem to have any problems.
Running Run.pymsmt produces all passing tests with the exception of a few
possible failures on resp calculations.
The whole error message is listed below. My input is...
MCPB.py -i TS3.in -s 2s
and the output/error message is...
******************************************************************
* *
*===================Generate the Initial frcmod file=============*
* *
******************************************************************
Atoms which has changed the atom types: [2807, 3011, 3015, 3017, 3028]
182-CYM.2807-SG : SH --> X1
195-CU.3011-CU : CU --> Z1
196-TS3.3015-N : n --> X2
196-TS3.3017-N : n --> X3
196-TS3.3028-S : s --> X4
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/mnt/net_share/home/tlambros/amber15-with-patches/bin/MCPB.py",
line 443, in <module>
g0x)
File
"/mnt/net_share/home/tlambros/amber15-with-patches/lib/python2.7/site-packages/mcpb/gene_final_frcmod_file.py",
line 306, in gene_by_QM_fitting_sem
'Int Atom Types')
File
"/mnt/net_share/home/tlambros/amber15-with-patches/lib/python2.7/site-packages/pymsmtmol/gauio.py",
line 47, in get_crds_from_fchk
crds.append(float(j))
ValueError: could not convert string to float: Force
tlambros.rayl12:~/p53/WTDBD/MCPB_CU$
Any help is appreciated,
Thank You,
Eleftherios (Teri) Lambros
--
Mathematics, School of Physical Sciences
Biological Sciences, School of Biological Sciences
University of California: Irvine
President, Anteaters Mathematics Club
Advocacy Committee, Biological Sciences Student Council
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Received on Thu Jul 16 2015 - 19:00:02 PDT
