From owner-chemistry@ccl.net Mon Nov 25 12:52:00 2024
From: "Priyasha Majee majee.priyasha123=-=gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Error in ONIOM optimization.com file in Gaussian
Message-Id: <-55257-241125035817-11392-cvuh8jkdr8gukmXmXD4pJg*server.ccl.net>
X-Original-From: "Priyasha  Majee" <majee.priyasha123##gmail.com>
Date: Mon, 25 Nov 2024 03:58:15 -0500


Sent to CCL by: "Priyasha  Majee" [majee.priyasha123]=[gmail.com]
Hi All,

I am trying to do ONIOM QM/MM calculation on the active site of a DNA 
polymerase system. It has a metal ion Mg2+. I tried making the Guassian Input 
File in molUP utility of VMD- optimization.com. and submit the job. But i get 
an error message showing-
 Unrecognized atomic symbol:  M-Mg2+-2.000000(PDBName=MG,ResName=MG,ResNum=)
 Symbol not recognized in MSubst.
Can someone help me with this? Is there anything wrong with the Mg2+ symbol?
Also it would be highly helpful if i can get a .com file just to cross check 
and see if my file has some mistakes in the format/syntax.

Thanks in Advance
Priyasha