Gaussian16 can work with current version of MCPB.py with the keyword “software_version g09” in the input file. The change from Gaussian09 to Gaussian16 doesn’t influence its compatibility to MCPB.py.
> On Nov 22, 2017, at 3:59 AM, minyuan.mail.ustc.edu.cn wrote:
>
> Thank you!
>
>
>
> minyuan.mail.ustc.edu.cn
>
> From: Pengfei Li
> Date: 2017-11-22 07:44
> To: AMBER Mailing List
> Subject: Re: [AMBER] Does amber16 support gaussian16?
>
>> On Nov 21, 2017, at 9:37 AM, 闵媛 <minyuan.mail.ustc.edu.cn> wrote:
>>
>> Thank you for your reply.
>> I mean the QM calculations involved parts.
>> 1. Learning the tutorial "heme enzyme building", I used gaussian16.
>
> I don’t have g16 access, so I don’t know what is the answer. Someone asked me this question before and I suggested him to have a try. I have not heard back from him yet. I will tell you after hearing back from him.
>
>> 2. For QM/MM, does amber16 support g16?
>>
>
> I don’t know the answer. Andy and his co-workers developed the QM/MM interface with Gaussian.
>
> Andy, does AMBER16 supports g16?
>
> Kind regards,
> Pengfei
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Received on Tue Nov 28 2017 - 18:30:03 PST
