On Sep 19, 2008, at 10:12 PM, Robert Hanson wrote:
>
> The way to get partial charge data into .pdb files is to put it in
> the temperature field. You can do that with:
>
> {*}.temperature = {*}.partialcharge.all
>
> Which will work on the revised Jmol that I haven't uploaded yet.
>
> Which suggests to me that you might also try this in the version you
> have:
>
> {*}.partialcharge = {*}.property_partialcharge.all
>
> That copies all the property_partialcharge data into the real
> partialcharge field of the atoms.
>
> Then do the isosurface MEP business.
Yes, this works perfectly for displaying the mep surface- beautiful!
And being able to get the values into the pdb file will be terrific.
Thanks,
Frieda
> On Sep 13, 2008, at 1:00 PM, Robert Hanson wrote:
>
>> If that's all you want to do, try this:
>>
>> load "xxxx.pdb"
>> set propertydatafield 9
>> x = load("xxxx.mol2")
>> data "property_partialcharge @x"
>> color property_partialcharge
>>
>>
//////////////////////////////////////
Frieda Reichsman, PhD
Molecules in Motion
Interactive Molecular Structures
http://www.moleculesinmotion.com
413-253-2405
//////////////////////////////////////
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