AMBER Archive (2002)

Subject: Re: Dummy torsions

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 15 2002 - 10:25:41 CDT

On Tue, Oct 15, 2002, Aldo Jongejan wrote:

>
> DIHE
> DH5-DCR-DNA-DCW 1 0.0 0. 2.

Amber atom types must be one or two characters long, no more.

> It should offcourse be relatively simple to build a kind of
> 'shadow' file for all the atomtypes, by just copying the .dat file
> and add 'D' (for dummy). But probably, somewhere you just exceed
> the space given to a certain variable and it will fail :-)

Yes, it would be nice if Amber had allowed more than two characters for
this, but that would both require a lot of changes, and would destroy
backwards compatibility. So you have to make up dummy names with only
two characters.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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