|Posted on Sunday, May 06, 2012 - 12:28 am: |
Seems like most of the MD and solvation capabilities of Tinker can only be invoked manually through the Preview/Generate tabs, and not through the WebMO GUI. So then the main advantage of using WebMO is to access a big, honkin' server, no? Then download the output file and process with a local copy of Tinker.
Post Number: 251
|Posted on Sunday, May 06, 2012 - 1:11 pm: |
WebMO is really designed as a front end to electronic structure packages, including molecular mechanics. Tinker is interesting in that it contains both molecular mechanics (optimizations, conformational energies, vibrational frequencies, etc.) and dynamics. But WebMO is not necessarily and ideal interface for which to set up such MD calculations. As such, I haven't put much effort into these directions. But in principle, this is a possible future direction.