VMD-L Mailing List

From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Mon Aug 18 2014 - 16:06:29 CDT

Hello,

I am curious if anyone has modified the autoionized plugin so that can read in polyatomic ions such as sulfate. My current hack fails at the psfgen coord command when assigning coordinates to the ion. This is most likely due to the fact that the tcl code is assigning a multi atom ion a single coordinate.

Before I jump in further I as wondering if anyone else has experience here and could point me in the right direction.

Thank you
Brian Bennion