[AMBER] TLEAP generation of ionized amino acid residue?

From: Michael Shokhen <michael.shokhen.biu.ac.il>
Date: Mon, 11 Sep 2017 10:38:55 +0000

Dear Amber experts,


I need to MD simulate by AMBER16 enzyme where

Og atom of SER side residue is deprotonated and therefore is anionic.

I need your advise how to generate by TLEAP topological prmtop

and initial coordinates inpcrd files for protein with the ionized Og atom of SER side residue.


Thank you,

Michael



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Received on Mon Sep 11 2017 - 04:00:03 PDT