AMBER Archive (2004)

Subject: Re: AMBER: IGR1/grnam1 problem

From: David A. Case (case_at_scripps.edu)
Date: Sat May 22 2004 - 23:03:16 CDT

On Tue, May 18, 2004, Marcin Krol wrote:
>
> This only works when IGR2 is always 1 and GRNAM2 is alwas 'CA'. When I try
> to change it I get an error:
> Error: Too many atom ranges need to be stored for center-of-mass distance
> restraints. MAXGRP = 5. This needs to be increased.

You could try to increase MXGRP in mdread.f, and see what happens. The
code is pretty obscure about what is really going on. At least, using atom
numbers seems to work....

...good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
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