Re: [AMBER] questions about bcc charge

From: <hannes.loeffler.stfc.ac.uk>
Date: Tue, 9 Dec 2014 07:53:26 +0000

Look into sqm.out and see what the actual error was.

________________________________________
From: ÐìÏþÊü [xsxu.sibs.ac.cn]
Sent: 09 December 2014 06:07
To: amber.ambermd.org
Subject: [AMBER] questions about bcc charge

Hello£º

     I¡®m having a problem with the bcc charge. I need to add bcc charge to my ligand, the format is mol2. Everything goes on smoothly everytime, but the error occured this time, the bcc charge can't be added to this ligand. The information of the feedback was:
     Error:cannot run "/export/apps/amber12/bin/sqm -o -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit.

     Is there a know fix for this£¿ As this is the first step of preparing ligands, I am really nervous about it.

Best Wishes

Xiaoshu






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Received on Tue Dec 09 2014 - 00:00:03 PST
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