From: Mandana Tarakamesamani (m.tarakamesamani_at_yahoo.com)
Date: Wed Jul 24 2019 - 13:39:20 CDT
Hello everyonei have a question about finding the correct type of sulfur atom in a gold nanoparticle structure(Au18(SR)14).i have this structure and im preparing namd input files for that.we freez the inner core(gold and s atoms).we want to use charmm_golp force field but i have a problem for choosing type of S atom from charmm general file,because when i choose thiolate type for that i cant find other bonds and angles parameters and if i choose (-S-) type for that how can i explain three bond for S in my structure.Can any one suggest me for such structures for constructing input files manually?thank you for any sugestion.
Sent from Yahoo Mail on Android
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:11 CST