AMBER Archive (2006)

Subject: Re: AMBER: NMR restraint

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Sat Jun 03 2006 - 08:25:26 CDT

Thank you.
I can run it using iresid=0 and typing all atom numbers.
A simple way to select the atoms like the one in the ptraj should be
introduced to NMR restraints for Amber 10.

Have a nice weekend.

On 6/2/06, David A. Case <case_at_scripps.edu> wrote:
> 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....
>
> ...dac
>
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-- 
Best wishes,

MYUNGGI YI
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