AMBER Archive (2006)

Subject: Re: AMBER: question about group format

From: Viktor Hornak (hornak_at_csb.sunysb.edu)
Date: Thu May 04 2006 - 13:49:20 CDT

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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-- 
======================
Viktor Hornak
SUNY at Stony Brook   
======================

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