Hi Shilpa,
I don’t know how to use the formchk utility in the Windows version of Gaussian. You can send an email to
help.gaussian.com <mailto:
help.gaussian.com> for help.
Pengfei
> On Sep 6, 2018, at 4:58 AM, Sushi Shilpa <sushishilpa.gmail.com> wrote:
>
> 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 Sat Sep 08 2018 - 12:00:03 PDT
