Hi Frederick,
You missed a discussion of this topic 2-3 days ago on this list. The
subject line of much of it contained:
[Jmol-users] adding hydrogens
I just did a Google search for this subject line and did not come up
with the posts, so I guess sourceforge has not yet published them. I
will forward them to you off-list.
Frieda
///////////////////////////////////////////
Frieda Reichsman, PhD
Molecules in Motion
Interactive Molecular Structures
http://www.moleculesinmotion.com
///////////////////////////////////////////
On Feb 1, 2007, at 12:09 PM, Frederik Hefke wrote:
Hi,
I found nothing about my problem in the documentation, so i dare
asking here.
Is there a way to add Hydrogens to a PDB-Structure in Jmol like
there is in
Pymol with H_add() ?
And is there a way to extract the molecule into my Java
environment, so i
can work with it in my applet? I want to compute and show some Surface
descriptors which need those Hydrogens.
The best thing would be if i could open a Structure directly from
the PDB,
add those hydrogens, perform some calculation and show it in the Jmol
window with cool Grafix and all the stuff Jmol can do like showing
only the
cartoon view so i can show how the binding pocket contains some dummy
atoms/spheres that i place there.
Would be nice if someone answered me and helped me out with this one.
thanks in advance
Frederik Hefke
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Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier.
Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
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