Subject: DOCK 4 problem

From: edgar <[email-masked]>
Date: Fri, 26 May 2000 08:40:22 +0200

Dear CCL Users,

I'm new to DOCK 4 and I have a problem even before running dock.

Unfortunately I don't have access to MS or QCPE_MS but I do have access
to a similar program. Therefore I tried to convert the molcular surface
output to the format required by SPHGEN.

I tried all the three different formats which are documented in the
manual but none worked. So I would be very happy if someone could
provide me with the correct format or even a fragment of a correct
molecular surface file.

I found the following three formats:
1.) (A3, I5, 2X, A3, 3(F8.3, X), X, A3, 4F7.3)
This is from the manual page 95 and this is supposed to be the format
that SPHGEN reads.

2.) (A3, I5, X, A4, X, 2F8.3, F9.3, X, A3, 7X, 3F7.3)
Is written on page 84 as the format expected by SPHGEN.

3.) (A3,I3,A1,2X,A4,1X,F7.3,2F9.3,1X,A3,7X,3F7.3)
Is produced by SPHGEN as an error message if started with an incorrect
file format.

Thanks in advance for any help.

	Edgar

--
Edgar Luttmann

University of Paderborn, Germany
Department of organic chemistry
                                                                        
office: J6.302
Warburger Str. 100                                           phone: 
(+49) 5251 60-2498
33098 Paderborn                                              mobile:
(+49) 171 7406386
                                                                        
eMail:  [email-masked]