Re: [Jmol-users] Jmol 3D-SCULPT mode

I have mixed feelings about this idea. On the one hand, it is exciting to think that Jmol could do this. On the other, I'm not sure if it should expand into this land, or leave it to other software. Although I have not used it regularly, the most similar idea I know is Avogadro --open source

Re: [Jmol-users] Jmol 3D-SCULPT mode

I agree with Angel. I think Jmol should be a professional-level display tool and there should be an educational-level tool for the molecule manipulation functions. The focus/needs of the two groups are different enough that one program is never going to satisfy the two groups and the

Re: [Jmol-users] Jmol 3D-SCULPT mode

This would be fantastic!! N.B. There is a commercial energy minimization application named Sculpt, originally developed by Mark Surles when he worked with David Jane Richardson at Duke. Subsequently he had his own company, then it was acquired by MDL (makers of Chime) and a teaser demo was

Re: [Jmol-users] Jmol 3D-SCULPT mode

From my perspective, the capability for a medicinal chemist to sit down with a protein:ligand complex and click out modification ideas onto the current bound ligand (with realtime minimization/regularization/rectification) would make this a killer app in that community. The recent developments