[AMBER] MCPB.py error (not reading chk file)

From: Sushi Shilpa <sushishilpa.gmail.com>
Date: Thu, 6 Sep 2018 14:28:22 +0530

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)
line 729, in gene_by_QM_fitting_sem
    crds = get_crds_from_fchk(chkfname, len(atids))
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


Shilpa T
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Received on Thu Sep 06 2018 - 02:00:01 PDT
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