Help with Molscript bonds command
Bjorn Kauppi
kauppi at xray.bmc.uu.se
Wed Dec 20 13:09:22 EST 1995
Hi,
I can't get the bonds command working in Molscript v1.4. I have tried all
(well) possible ways according to the manual. I have even tried the line
command without success. Can anyone please describe a working example.
I think I have missed something basic about Molscript syntax. It compiles
without any error messages but no bonds, se example below.
I want to display hydrogen bonds and metal ligand bonds in a nice Molscript
picture.
This is an example input:
--------------------------------
plot
slab 20.;
! window 6;
read mol "junk.pdb";
transform atom *
by centre position atom *;
ball-and-stick in residue 883;
ball-and-stick in residue 884;
set bonddistance 10.0, linewidth 3., linecolour red, depthcue 0.3;
bonds atom O2;
end_plot
----------------------------------
The junk.pdb file looks like this:
ATOM 2424 O2 HOH 883 86.624 79.143 67.180 1.00 45.96 8
ATOM 2425 O1 HOH 884 86.618 77.378 68.457 1.00 47.83 8
END
---------------------------------
And Molscript says:
alpha3 33% molscript < junk.in > j.ps
MolScript v1.4 (C) 1993 Per Kraulis
email: pjk at ciclid.csb.ki.se
ref: P J Kraulis, J Appl Cryst (1991) 24, 946-950.
reading PDB file...
2 residues and 2 atoms read into molecule mol
2 atoms selected for position
2 atoms selected for transform
rotation matrix applied:
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
translation vector applied:
-86.621002 -78.260498 -67.818497
1 atoms selected for ball-and-stick
1 atoms selected for ball-and-stick
1 atoms selected for bonds
setting window to 6.03
writing graphical segments to PostScript output...
0 lines, 2 spheres, 0 planes, 0 sticks and 0 labels written
-- Bjorn Kauppi
===========================================================================
Swedish University of Agricultural Sciences
Department of Molecular Biology, Uppsala, Sweden
Voice phone: +46 18 174550
Fax: +46 18 536971
Internet: kauppi at xray.bmc.uu.se
WWW: http://onyx.bmc.uu.se/~kauppi/
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