From owner-chemistry@ccl.net Sat Feb 23 12:05:00 2019
From: "Padmaja dadasaheb Wakchaure pdwakchaure25-*-gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: Antechamber Error
Message-Id: <-53628-190223061726-15602-1kRxxUwPnFP7nSj2R5qDJA-.-server.ccl.net>
X-Original-From: "Padmaja dadasaheb Wakchaure" <pdwakchaure25{}gmail.com>
Date: Sat, 23 Feb 2019 06:17:25 -0500


Sent to CCL by: "Padmaja dadasaheb Wakchaure" [pdwakchaure25~!~gmail.com]
Respected sir/ma'm,

I am trying to make topology file for MgF3- with antechamber but 
encountering following error.

Please suggest if there is any solution for this kind of problem. I will be 
highly obliged for this.

Error

For atom[1]:MG, the best APS is not zero, bonds involved by this atom are 
frozen

The frozen atom type can only be 1, 2, 3, 7 (aromatic single), 8 (aromatic 
double)Error: cannot run "/opt/amber12/bin/bondtype -j full -i 
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in 
judgebondtype() of antechamber.c properly, exit

 

Thanking you,

Regards,

Padmaja.


From owner-chemistry@ccl.net Sat Feb 23 12:40:00 2019
From: "M Hagh mhaghdadi2:_:gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: L103 error
Message-Id: <-53629-190223071438-19300-ZYTHldgG3BcBP2czlrZ18Q,,server.ccl.net>
X-Original-From: "M  Hagh" <mhaghdadi2^-^gmail.com>
Date: Sat, 23 Feb 2019 07:14:37 -0500


Sent to CCL by: "M  Hagh" [mhaghdadi2[A]gmail.com]
Dear coallegue
I have a probleme through optimization of TSs of a molecule with two CN group . I used dummy 
atom but after some calculation it stopped and gave an error with l103.
Would you help me for solve the problem?