|Posted on Friday, January 21, 2011 - 11:51 am: |
I have installed tinker and webmo is running jobs successfully in tinker. This is being used for a class, and I was wondering how I would go about incorporating more than just MM2, MM3, and OPLS/AA. What files would I need to edit and change so that I can use more of the included paramter sets (AMBER**, Charm**, Amoeba, etc...) Thanks a lot.
Post Number: 172
|Posted on Friday, January 21, 2011 - 2:19 pm: |
This is a fairly challenging proposition. The reason why this is tricky is that WebMO "knows" how to assign atom types for these three force fields based on a complex set of (imperfect) rules. To really add full support for additional force fields, these rules need to be extended to these other force fields.
In principle, assigning atom types could be left to the user, but this could be fairly tedious. In that limit, supporting new FF would be simple.