Indeed. Just in case anyone else would like to do this:
*******************************************
PROGRAM convert
implicit double precision (a-h,o-z)
CHARACTER ITITL(20)
DIMENSION X(60000)
C
NR3 = 3*17770
C
READ(5) ITITL
WRITE(6,9008) ITITL
do 10 j=1,5000
READ(5) (X(I),I = 1,NR3)
READ(5) a,b,c
C
C ----- FORMATTED WRITING -----
C
WRITE(6,9028) (X(I),I=1,NR3)
WRITE(6,9028) a,b,c
10 continue
C
C
9008 FORMAT(20A4)
9018 FORMAT(I5,5E15.7)
9028 FORMAT(10F8.3)
END
*******************************************
No sense in reinventing the wheel - I'm sure many people have written
this kind of thing already.
Apart from saving on disk space, a binary mdcrd seems to get rid of
truncation errors that occur when restarting from a formatted mdcrd
file.
Regards,
Halima
------------------------------------------------------------------------
---
Halima Amer
Gene Therapy Centre
Imperial College of Science, Technology & Medicine
Exhibition Road
South Kensington
London SW7 2AY
Tel: +44(0)20-7594-3158
Fax: +44(0)20-7594-5851
------------------------------------------------------------------------
---
-----Original Message-----
From: Bill Ross [mailto:ross_at_cgl.ucsf.EDU]
Sent: 02 October 2001 16:51
To: h.amer_at_ic.ac.uk
Subject: Re: Binary mdcrd
Do you have code that converts a binary mdcrd file into a
readable-by-carnal format?
No - it should be easy to write a 5-10 line program in fortran to do
this, if you look at the sander code for writing the 2 formats.
Better to write formatted from sander, & then gzip - carnal can read
gzipped format.
Bill
Received on Tue Oct 02 2001 - 23:43:41 PDT
