AMBER Archive (2005)

Subject: Re: AMBER: lmanal input file problem

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 18 2005 - 14:10:00 CST

On Fri, Mar 18, 2005, Phineus Markwick wrote:

> I am now trying to calculate > orientational correlation
> functions using lmanal (ntrun=2). I get the error message:
>
> fmt: end of file
> apparent state: unit 54 named fort.54

Well, who knows how long it has been since anyone ran lmanal, including me :-(

First, you will need to edit lmanal.f to increase the maximum number of
atoms ("ma").

Then, you will need to add an open statement:

*** lmanal.f 2003/12/10 22:16:27 7.4
--- lmanal.f 2005/03/18 19:53:18
***************
*** 26,31 ****
--- 26,32 ----
     call lmfil
     call amopen (5, lmdin, 'O', 'F', 'R')
     call amopen (6, lmdout, owrite, 'F', 'W')
+ call amopen (54, inpcrd, 'O', 'F', 'R')
     write(6,*)
     write(6,'(a)') &
           '*****************************************************'

Given the bad shape of this code, it is probably wise to try a small molecule
first. Feel free to e-mail me privately if (when!) you find more problems.

...dac

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