Dear Amber Users,
I am following the MCPB.py tutorial to carry out the metalion simulation,
the protein which I am using is having three cystiene residues bound to
Arsenic. I have done the geometry optimization of using Gaussian 09.
Gaussian terminated normally and gave log and chk files. but whenI ran
MCPB.py -i unk.in - s 2, I got an error given below.
==================Using the Seminario method to solve the problem.
Traceback (most recent call last):
File "/home/kavya/Documents/amber16/bin/MCPB.py", line 662, in <module>
fcfchkf, fclogf, g0x, scalef, bondfc_avg, anglefc_avg)
File
"/home/kavya/Documents/amber16/miniconda/lib/python2.7/site-packages/pymsmt/mcpb/gene_final_frcmod_file.py",
line 729, in gene_by_QM_fitting_sem
crds = get_crds_from_fchk(chkfname, len(atids))
File
"/home/kavya/Documents/amber16/miniconda/lib/python2.7/site-packages/pymsmt/mol/gauio.py",
line 374, in get_crds_from_fchk
fp = open(fname, 'r')
IOError: [Errno 2] No such file or directory: 'ArsD_small_opt.fchk'
My doubt is why MCPB.py is not recognising chk file, how can I convert chk
to fchk. I have installed Gassview and Gaussian 09 on windows.
Please help me to solve this issue
Sincerely,
Shilpa T
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Received on Thu Sep 06 2018 - 02:00:01 PDT
