AMBER Archive (2009)

Subject: Re: [AMBER] How to take into account the charge in GAFF parameterization

From: cgji (cgji_at_itcc.nju.edu.cn)
Date: Fri May 29 2009 - 01:49:44 CDT

-nc 1




2009-05-29



cgji



发件人： Workalemhu Berhanu
发送时间： 2009-05-29 10:15:07
收件人： amber_at_ambermd.org
抄送：
主题： [AMBER] How to take into account the charge in GAFF parameterization
 
Dear all
Hi
I have an organic molecule which has a charge of +1. I am new to amber
and I do not know where and how I could put the charge in the command
line below which is found in the TUTORIAL 4 –(Antechamber to Create
Leap Input Files ).
$AMBERHOME/exe/antechamber -i filename.pdb -fi pdb -o filename.mol2 -fo
mol2 -c bcc -s 2
I thank you very much for your help
With regards
Workalemahu
_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
__________ NOD32 2285 (20070522) Information __________
This message was checked by NOD32 antivirus system.
http://www.nod32cn.com

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber