Hi Cristián,
This is because the two dihedral types are wrong in the ACD.frcmod file:
They should be “X -c2-c2-X ” and “X -c2-c3-X “ but not “X -c2-c3- X” and “X -c2-c3- X” (be careful with the space for the X type).
Hope it helps,
Pengfei
> On May 30, 2018, at 6:03 AM, Cristián Ferretti <cferretti2371.gmail.com> wrote:
>
> *H**ello**, *
>
> *I **a**m trying to use MCPB.py on a complex with a **arachidonic acid and
> 5-lipooxygenase **coordinate metal center, but **when the MCPB.py perform
> the final model in the step 2 :"**MCPB.py -i **5LOXMUT**.in -s 2**”, I **am
> receiving the error as shown below:*
>
>
> ********************************************************************
>
> ** **
>
> **===================Generate the Initial frcmod file=============**
>
> ** **
>
> ********************************************************************
>
> *Traceback (most recent call last):*
>
> * File "/opt/AMBER/amber16/bin/MCPB.py", line 657, in <module>*
>
> * ff_choice, gaff, frcmodfs, watermodel)*
>
> * File
> "/opt/AMBER/amber16/lib/python2.7/site-packages/pymsmt/mcpb/gene_pre_frcmod_file.py",
> line 54, in gene_pre_frcmod_file*
>
> * Params = get_parm_dict(ffchoice, gaff, frcmodfs)*
>
> * File "/opt/AMBER/amber16/lib/python2.7/site-packages/pymsmt/lib.py", line
> 529, in get_parm_dict*
>
> * parmdict3 = read_frcmod_file(i)*
>
> * File "/opt/AMBER/amber16/lib/python2.7/site-packages/pymsmt/lib.py", line
> 482, in read_frcmod_file*
>
> * dihparms = readdih(dihparms, line)*
>
> * File "/opt/AMBER/amber16/lib/python2.7/site-packages/pymsmt/lib.py", line
> 244, in readdih*
>
> * [t(s) for t,s in zip((str, int, float, float, float, str),
> terms.groups())]*
>
> *AttributeError: 'NoneType' object has no attribute 'groups'*
>
>
>
> * I am using Amber 16 with AmberTools 17 on a Linux workstation. I submit
> the files used. Thanks.*
>
>
> *Cristián*
>
>
> --
>
> Dr. Cristián Ferretti
>
> Grupo de Investigación en Ciencia e Ingeniería Catalíticas (GICIC)
>
> INCAPE CCT CONICET Santa Fe,
>
> Colectora Ruta Nac. 168, km 0, Paraje El Pozo
>
> (3000) Santa Fe, Argentina
>
> TE.: +54-342-4511546/7 – Interno 6118 - FAX: +54-342-4511170
>
> cferretti.fiq.unl.edu.ar
>
> http://www.fiq.unl.edu.ar/gicic
> <5-LOXmut.in><ACD.frcmod><ACD.frcmod>_______________________________________________
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Received on Sat Jun 02 2018 - 12:00:02 PDT
