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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Mar 18 2005 - 20:53:00 PST
