AMBER Archive (2006)

Subject: Re: AMBER: Namelists in input files

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 02 2006 - 15:48:42 CDT

On Wed, May 31, 2006, Steven Winfield wrote:
>
> I'm writing a fortran program to generate input files for sander using
> namelists. When a fortran program prints a namelist to a file it does so
> in upper case, which is fine because the reading of a namelist is
> case-insensitive. However, Amber's nmlsrc subroutine, which looks in
> input files for namelists, is case sensitive and so I receive errors
> like 'Could not find cntrl namelist' when in fact it is present under
> the name &CNTRL.
>

The details of namelist output is not very well standardized among fortran
compilers. Further, there doesn't seem to be any simple upper/lower case
conversion support in the F95 standard. I would consider patches to nmrsrc.f,
but it looks like it might be simpler for you to just post-process your
outputs through "sed" (or something like that) to obtain what sander is
expecting.

...regards...dac

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