Dear Elvis
Thanks for your suggestion!
Since I use PM6 method doing MD simulation, I want to know whether there was some other methods to prepare input files except MCPB.py
Thanks!
At 2016-10-31 11:59:40, "Elvis Martis" <elvis_bcp.elvismartis.in> wrote:
>Please follow this tutorial for preparing prmtop and inpcrf with metal ions
>http://ambermd.org/tutorials/advanced/tutorial20/
>
>Regards
>
>*Elvis Martis* PhD Student, Bombay College of Pharmacy
>[image: photo] Email: elvis_bcp.elvismartis.in <elvis_bcp.elvismartis.in>
>Website: http://www.elvismartis.in <http://www.elvismartis.in/>
>group website: http://www.profeccoutinho.net.in/
>Address:
>
> Kalina, Santa Cruz [E]
>, Mumbai, 400 098, INDIA
>
>Alt. e-mail: emartis12.live.com
><https://in.linkedin.com/in/elvisadrianmartis>
>
>
>On 31 October 2016 at 09:15, 杨满意 <ymy0664.163.com> wrote:
>
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>>
>>
>> Hello,
>> I am a new user of Amber. Now I have a problem in preparing input
>> (inpcrd and prmtop) files for systems contain metal atoms. there was no
>> atom type of metal atoms in AMBER force filed. How to prepare the input
>> files for systems contain metal atoms?
>> If using semiempirical method,such as PM6, to do MD simulation,
>> does the charge and atom type are still important and necessary.
>> Thanks
>>
>>
>>
>>
>>
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Received on Mon Oct 31 2016 - 01:00:02 PDT
