CAn you please share the coordinates of this molecule?
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: 21 September 2017 20:04
To: AMBER Mailing List
Subject: [AMBER] Antechamber error
I use this command
antechamber -i name.log -fi gout -o name.prepi -fo prepi \
-c resp -s 2
this error i face kindly guide
acdoctor mode is on: check and diagnosis problems in the input file.
-- Check Format for Gaussian Output File --
Status: pass
-- Check Unusual Elements --
Status: pass
-- Check Open Valences --
Status: pass
-- Check Geometry --
for those bonded
for those not bonded
Status: pass
-- Check Weird Bonds --
Status: pass
-- Check Number of Units --
/home/rehan/Downloads/amber16/bin/to_be_dispatched/antechamber: Fatal Error!
This molecule may have more than one unit.
antechamber can only handle one unit. If the input is a single unit
then the connectivity is wrong and the geometry may be bad.
Please convert your molecule to a mol2 file via:
antechamber -j 5 -at sybyl -dr no
And then check your molecule with a visualization program;
manually add missing bonds or delete unwanted bonds as appropriate.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 21 2017 - 08:00:04 PDT
