Dear Amber users,
I am trying to generate .mol2 file from a .pdb
file for an organic molecule containing 192 atoms. The sqm seems to run
properly but the .mol2 file is not created. The command used to run the job
is given below.
$AMBERHOME/exe/antechamber -i ABC.pdb -fi pdb -o xyz.mol2 -fo mol2 -c bcc -s
2
>From the sqm.out file it seems that the geometry is converged and the
calculation is complete. Can anyone help me to understand what is the error
and how to overcome it.
Also is there any limitation on the number of atoms (in an organic molecule)
we can use with antechamber to generate mol2 files?
with regards,
--
Chidambar k
Int.PhD
JNCASR
Bangalore
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 26 2011 - 21:00:05 PDT
