Re: AMBER: NMR restraint

From: David A. Case <>
Date: Fri, 2 Jun 2006 17:28:16 -0700

On Fri, Jun 02, 2006, Myunggi Yi wrote:

> Error: Too many atom ranges need to be stored for center-of-mass distance
> restraints. MAXGRP = 6. This needs to be increased.

This is an unusal error, and the code is admittedly hard to read. Start
by setting iresid=0, and having groups with just a few phosphates in them;
then increase the size and see what happens.

> >1525-049 The list-directed or NAMELIST READ statement cannot be
> >completed because the input data did not specify a valid delimited
> >character string.

You may have to do a little trial and error on the input to find out the
problem. As above, try with iresid=0 to see if the message is related to
how you are entering atom names. You may have to use 'P ' instead of 'P'
in the input (i.e. grnam is a four-character string). Or, the problem may
be something completely different....


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Received on Sun Jun 04 2006 - 06:07:18 PDT
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