[AMBER] Error while creating force field

From: Swithin Hanosh <swithinhanosh.gmail.com>
Date: Tue, 3 Mar 2015 17:05:37 +0530

Dear Hannes Loeffle ,

Thanks for the reply. I removed the CONECT information from the pdb
file, but now i recieved the following error :

" Running: /home/damp/amber14/amber14/bin/bondtype -j full -i

Info: Bond types are assigned for valence state 6 with penalty of 2

Running: /home/damp/amber14/amber14/bin/atomtype -i ANTECHAMBER_AC.AC0
Total number of electrons: 203; net charge: 0
INFO: Number of electrons is odd: 203
      Please check the total charge (-nc flag) and spin multiplicity (-m flag)

Running: /home/damp/amber14/amber14/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/home/damp/amber14/amber14/bin/sqm -O -i sqm.in -o
sqm.out" of bcc() in charge.c properly, exit "

after running the command : " antechamber -i sam-in-h.pdb -fi pdb -o
sam.mol2 -fo mol2 -c bcc -s 2 ". The output generated is attached with
the mail. Please explain the source of error.

Thank You,
Swithin Hanosh

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Received on Tue Mar 03 2015 - 04:00:02 PST
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