question

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.

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