Re: [Jmol-users] Buckyball and UFF

Hi Bob, Just want to thank you again. I was able to temporarily change C_3 to C_R using Jsmol on OSX and Safari. Jen On Tue, May 6, 2014 at 2:43 PM, Jenheta da silva wrote: > Thank you, Bob. > > I found the UFF.dat file buried in the folder > jsmol/j2s/J/minimize/forcefield/data > This is th

Re: [Jmol-users] contact

Oh, sure. But it's generally designed to ignore intramolecular contacts. contact {atomset1} {atomset2} and if {atomset2} is not present, then "same model and not atomset1" is the default. You can do intramolecular clashes by specifying two distinct intramolecular atom sets. For example: $ load

Re: [Jmol-users] Buckyball and UFF

Thank you, Bob. I found the UFF.dat file buried in the folder jsmol/j2s/J/minimize/forcefield/data This is the one, right ? Unfortunately, I could not give a shot of your suggestion yet due to some issues when loading jsmol (there is a javascript alert about an unexpected identifier j2s/core/core

[Jmol-users] contact

Can "contact" command be used to visualize "clashes" in small molecules (such as eclipsed CH3/CH3 in butane, for example)? What would the full command look like? Thanks, PM -- Is your legacy SCM system holding you