AMBER Archive (2005)

Subject: AMBER: Re:Antechamber

From: Raviprasad Aduri (rpaduri_at_chem.wayne.edu)
Date: Tue Aug 30 2005 - 18:34:33 CDT

Dear Antechamber chamber users,
I am using Amber Ver.7.0. When I am trying to incorporate the "resp"
charges into a ".ac" file
( by using the command "% antechamber -i xxx.ac -fi ac -o xxx_resp.ac -fo
ac -p amber/gaff -c rc -rf xxx_resp2.chg")
it gives me an output with charges having only 3 digits after the decimal
point. So I went to the "antechamber.c" file in the source code and changed
the user charges value from "-999" to "-99999" and down the lines in the
code there is one more place where I did the same thing and recompiled the
antechamber module. Now it gives the charges with five digits after the
decimal point.
Hope this will be of use for someone working with antechamber.

Best regards
Raviprasad Aduri

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu