CCL: Error in ONIOM optimization.com file in Gaussian
- From: "Priyasha Majee"
<majee.priyasha123##gmail.com>
- Subject: CCL: Error in ONIOM optimization.com file in Gaussian
- 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