Ha -- You are way ahead of me -- As usual
Where do I send my paycheck? :)
-Tom
On Mon, Feb 22, 2010 at 1:52 PM, Robert Hanson wrote:
> select molecule=1
> select molecule=2
>
> etc.
>
> or
>
> var n = {*}[0].molecule # molecule of the last atom
>
> for (var i = 1; i < n; i++ ) {
> x = {mo
for (var i = 1; i <= n; i++ ) {
On Mon, Feb 22, 2010 at 3:52 PM, Robert Hanson wrote:
> select molecule=1
> select molecule=2
>
> etc.
>
> or
>
> var n = {*}[0].molecule # molecule of the last atom
>
> for (var i = 1; i <= n; i++ ) {
> x = {molecule=i}
> print "molecule " + i + " is " + x
select molecule=1
select molecule=2
etc.
or
var n = {*}[0].molecule # molecule of the last atom
for (var i = 1; i < n; i++ ) {
x = {molecule=i}
print "molecule " + i + " is " + x
}
On Mon, Feb 22, 2010 at 3:46 PM, Thomas Stout wrote:
> OOPS - just found this in my Drafts folder from la
OOPS - just found this in my Drafts folder from last week
---
Thanks Angel - that was certainly one of my problems! I now realize
that I need a slightly more complicated approach. For the general case
of "N" molecules in the asymmetric unit, is there a
The syntax is not correct:
measure RANGE 1.8 3.2 (within(molecule,_F)) (not within(molecule,_F))
--
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Thanks Angel --
I thought that might do the trick, but perhaps I am implementing it wrong.
I thought this might work:
measure RANGE 1.8 3.2 (within molecule) (not within molecule);
but that generates neither measurements nor errors. I think the symmetry
part here is a red-herring. Attached is
Or, molecules will be differentiable by
symop=1
symop=2
symop=3
symop=4
...
2010/2/19 Angel Herráez
> Tom,
>
> maybe "within molecule" ?
>
> http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm#text10
>
>
>
>
> --
Tom,
maybe "within molecule" ?
http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm#text10
--
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Try the new software tools for yourself. Speed compiling, find bugs
proactively
Is there a convenient way of distinguishing molecules when there is more
than one in the asymmetric unit? In this case, I am not referring to
macromolecules or PDB files, which have the handy "chain ID", but rather
small organic molecules loaded from cif files. I'm looking to
(automatically) calc
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