AMBER Archive (2008)

Subject: Re: AMBER: tutorial A1, file missing readit.f

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Thu Dec 11 2008 - 07:19:38 CST

On Thu, Dec 11, 2008, ABEL Stephane 175950 wrote:
>
> i am currently doing the tutorial A1 of Ross Walker, in this tutorial to
> convert the Gaussian ESP data into the RESP format, we use a sript esp.sh
>
> in this script, we have the command xlf
> /usr/local/apps/amber9/src/resp/readit.f, but unfortunately i can not find
> the readit.f in the resp directory, indeed i use amber10. where is this file
> in amber version.

The file is given below. At some point, the tutorial should be updated to use
epsgen instead.

...dac

      program readit
C***********************************************************************
C #
C Copyright (c) 1986, 1991, 1995 #
C Regents of the University of California #
C #
C All Rights Reserved #
C #
C Permission to use, copy, modify, and distribute this software and #
C its documentation for any purpose and without fee is hereby #
C granted, provided that the above copyright notice appear in all #
C copies and that both that copyright notice and this permission #
C notice appear in supporting documentation, and that the name of #
C the University of California not be used in advertising or #
C publicity pertaining to distribution of the software without #
C specific, written prior permission. #
C #
C THE REGENTS OF THE UNIVERSITY OF CALIFORNIA DISCLAIM ALL #
C WARRANTIES WITH REGARD TO THIS SOFTWARE, INCLUDING ALL IMPLIED #
C WARRANTIES OF MERCHANTABILITY AND FITNESS, IN NO EVENT SHALL THE #
C UNIVERSITY OF CALIFORNIA BE LIABLE FOR ANY SPECIAL, INDIRECT OR #
C CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM #
C LOSS OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, #
C NEGLIGENCE OR OTHER TORTIOUS ACTION, ARISING OUT OF OR IN #
C CONNECTION WITH THE USE OR PERFORMANCE OF THIS SOFTWARE. #
C #
C***********************************************************************
C
      implicit double precision (a-h,o-z)
c
c routine to output "esp.dat" files of coordinates
c and electrostatic potential values for use in
c "RESP". Output values are in atomic units (the
c default for resp).
c
c version 1.0
c james caldwell-ucsf February,1996
c
      open(unit=7,file="a",status="old",form="formatted")
      open(unit=8,file="b",status="old",form="formatted")
      open(unit=9,file="c",status="old",form="formatted")
      open(unit=10,file="esp.dat",status="new",form="formatted")
      unit=0.529177249d0
      write(6,'(t2,''enter natom,nesp: '',$)')
      read (5,*)i,j
      write(6,'(''# atoms: '',i5,'' # esp: ''i5)')i,j
      write(10,'(2i5)')i,j
      do jn = 1,i
         read ( 7,'(32x,3f10.0)')a,b,c
         write(10,'(16x,3e16.6)')a/unit,b/unit,c/unit
      enddo
      do jn = 1,j
         read ( 8,'(32x3f10.0)')a,b,c
         read ( 9,'(14x,f10.0)')esp
         write(10,'(4e16.6)')esp,a/unit,b/unit,c/unit
      enddo
      rewind(7)
      rewind(8)
      rewind(9)
      rewind(10)
      call exit
      end
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