Hi Abhishek,
Right. As Marcelo said, you should specify you are using GAMESS-US since in default MCPB.py assumes you are using Gaussian03. A new line with “software_version gms” should be added to the MCPB.py input file for the modeling.
Kind regards,
Pengfei
> On Sep 7, 2016, at 10:16 AM, Marcelo Andrade Chagas <andrade.mchagas.gmail.com> wrote:
>
> Dear,
>
> in the file .in that uses MCPB.py you have to specify
> the program will use, as inputs are now created
> to GAMESS and GAUSSIAN.
>
> Have you done that? (I think it may be the problem, but have you ceterza
> could show the error found)
>
> Here's a template that I used to GAUSSIAN:
>
> [image: Imagem intercalada 1]
>
> Regards,
>
> Marcelo
>
> Marcelo Andrade Chagas, MSc
> (PhD student)
> Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
> * http://lqcmm.qui.ufmg.br/
> Departamento de Química da Universidade Federal de Minas Gerais - UFMG
> Tel:(31)3409-5776
>
> 2016-09-07 6:15 GMT-03:00 Abhi Acharya <abhi117acharya.gmail.com>:
>
>> Dear Amber Users,
>>
>> I am interested in deriving parameters for an active site containing Cu2+
>> and Ca2+ ions. I am following the MCPB.py protocol (
>> http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm).
>>
>> I have successfully performed geometry optimization and calculation of
>> force constants for the optimized active site using GAMESS. However, it
>> seems to me that one step after the geometry optimization and fc
>> calculation is missing; the MCPB.py script asks for a gaussian fchk file
>> which obviously will not be available if someone uses GAMESS. I am at loss
>> about how to proceed hereon. I am hoping that someone here would suggest a
>> method of using the GAMESS output for obtaining the amber parameters, using
>> the MCPB.py workflow.
>>
>> Thank you.
>> Abhishek Acharya
>> Center for Cellular and Molecular Platforms
>> NCBS, Bangalore.
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Received on Thu Sep 08 2016 - 08:00:03 PDT
