Dear Jon,
It seems the error is related to the frcmod files you have. Can you send me an independent email with these frcmod files attached?
Kind regards,
Pengfei
> On Nov 10, 2016, at 5:25 AM, Jon Mujika <joni.mujika.ehu.es> wrote:
>
> Dear Amber users,
>
> I am trying to get parameters for Ti(IV) and its protein binding site using
> MCPB.py, as implemented in AmberTools16. I followed the Tutorial kindly
> provided by Pengfei Li. I managed to generate all the files (fingerprint
> files, G09 inputs, …) and afterwards I run the G09 calculations. However,
> when I try to get the force field parameters (MCPB.py -i input.in -s 2) I
> get the next error:
>
>
> *******************************************************************
>
> *===================Generate the Initial frcmod file=========***
>
> ******************************************************************
>
> Traceback (most recent call last):
>
> File "/home/joni/Programs/amber16/bin/MCPB.py", line 575, in <module>
>
> ff_choice, gaff, frcmodfs, watermodel)
>
> File "/home/joni/Programs/amber16/lib/python2.7/site-packages/mcpb/gene_pre_frcmod_file.py",
> line 54, in gene_pre_frcmod_file
>
> Params = get_parm_dict(ffchoice, gaff, frcmodfs)
>
> File "/home/joni/Programs/amber16/lib/python2.7/site-packages/lib/lib.py",
> line 528, in get_parm_dict
>
> parmdict3 = read_frcmod_file(i)
>
> File "/home/joni/Programs/amber16/lib/python2.7/site-packages/lib/lib.py",
> line 446, in read_frcmod_file
>
> lndict[lnlist1[-1]] = (lnlist2[-1]+1, tln)
>
> IndexError: list index out of range
>
>
> I would appreciate any help solving the problem. I tried to attach the
> files, but the attachment's size was to large.
>
>
> Many thanks,
>
> *Jon Iñaki Mujika*
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Received on Fri Nov 11 2016 - 10:00:04 PST
