Re: [AMBER] possible bug: problem with defining per-residue energies using RRES & LRES

From: Jason Swails <>
Date: Fri, 5 Nov 2010 16:20:33 -0500

On Fri, Nov 5, 2010 at 2:53 PM, case <> wrote:

> On Fri, Nov 05, 2010, Jason Swails wrote:
> > Yes, there is a hard limit of 7 "fields" that you may specify
> I think(?) that there is indeed a limit of 7 fields for a given card, but
> you
> can place as many RES (or RRES, etc) cards back to back as you want. If
> true,
> this means you can in effect have has many components in a given group as
> you need.

I didn't realize you could do this for decomp, and I never tried for some
reason. It does work, though. It seems that you can also put multiple
cards in the same group, which I didn't know was allowed, either. I thought
there was a hard limit, but the mess of gotos makes it frustrating to trace.

> Comments about poor documentation are on point -- please consider updating
> that section of the users' manual in git. As usual, an example or two
> trumps
> any number of words.
True, examples are nice. I will update the group documentation with
(hopefully) illustrative examples, etc, but I will probably try and do a
bunch of them at once. I'll tag this on when I update MMPBSA and constant
pH documentation.


> ...dac
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Fri Nov 05 2010 - 14:30:02 PDT
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