Re: AMBER: any work-around for 80 character mask string limit?

From: David A. Case <case.scripps.edu>
Date: Tue, 1 Aug 2006 14:37:36 -0700

On Tue, Aug 01, 2006, Tanya Johannsen wrote:
>
> I have a very long, complicated list of residues that
> I would like to restrain using ntr=1 during
> minimization. There is no way that I can define this
> list of residues in 80 characters or less,

You can do two things:

1. Use the "old style" restraints, i.e. using the group syntax, without the
restraintmask.

2. Apply the attached patch (only lightly tested) to
$AMBERHOME/src/sander/findmask.f, and re-compile. This ups the size of the
string to 256 character.

...good luck....dac



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Received on Wed Aug 02 2006 - 06:07:14 PDT
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