how can i add the hydrogen to the file? I tried the "reduce" and it didnt add any hydrogen
________________________________
From: David A Case <case.biomaps.rutgers.edu>
To: jun kit <klorin2002.yahoo.co.uk>
Sent: Wednesday, 23 November 2011, 21:08
Subject: Re: [AMBER] help with antechamber
On Wed, Nov 23, 2011, jun kit wrote:
>
> antechamber -i phenol.pdb -fi pdb -o phenol.mol2 -o mol2 -c bcc -s 2 -nc 0
> Number of electrons is odd
Indeed: your phenol.pdb file is missing the hydrogen on the "phenol" oxygen.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 23 2011 - 08:30:02 PST
