Re: [Jmol-users] Show MEP

2016-04-30 Thread Robert Hanson
If you first use calculate partialcharge then isosurface vdw map mep will work. Jmol will use MMFF94 to do the partial charge calculation. On Sat, Apr 30, 2016 at 12:52 AM, Birgit Lachner wrote: > Dear JSmol/Jmol Friends/Devellopers ... > > I'm very happy to have JSMol in my Wiki but I wan

Re: [Jmol-users] Show MEP

2016-04-30 Thread Angel Herráez
Hello, Birgit, and welcome > Is it possible that I need a special file with more informations than just > the structure of the > moelcule? Yes. Many file formats do not include partial charge information, and so Jmol cannot draw the MEP. For example, MOL2 format will contain partial charges.

[Jmol-users] Show MEP

2016-04-29 Thread Birgit Lachner
Dear JSmol/Jmol Friends/Devellopers ...I'm very happy to have JSMol in my Wiki but I want to go on show with scripting a MEP. So I go through the instructions at the help pages of St.Olaf and tried several things in Jmol with the scripting console. But it does not really worked as wanted.So  have