AMBER Archive (2006)

Subject: Re: AMBER: question about group format

From: Holly Freedman (holly_at_mercury.hec.utah.edu)
Date: Thu May 04 2006 - 18:16:22 CDT

Thank you very much for your response, Viktor. That's exactly what I
wanted to know, whether we could have multiples lines for one group input.

Regards,
Holly

Viktor Hornak wrote:

> Holly Freedman wrote:
>
>> Hello AMBER help list,
>>
>> I have just a quick question, please. Does it make sense in AMBER to
>> write a group input section with two lines of residues in one group
>> like:
>
>
> I am not sure I understand what you're trying to do here, but the
> syntax doesn't look right. I think RES expects residue ranges in
> pairs, so for single residue you might need "RES 37 37". However, you
> can have multiple residues specified on multiple lines belonging to
> one group. Check Appendix B of Amber manual (GROUP Specification) -
> there are quite a few examples of how to specify groups.
>
> Cheers,
> -Viktor
>
>>
>> ENERGY
>> complex
>> *RES 1 33
>> RES 37*
>> END
>> water
>> RES 64 99999
>> END
>> END
>> STOP
>>
>> Thanks,
>> Holly Freedman
>> University of Utah
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>
>
>
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