AMBER Archive (2007)

Subject: AMBER: RE: Query

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jul 23 2007 - 10:13:13 CDT

Hi Raghuvir,
 
As of AMBER 8 there is no longer a default leaprc. Hence you need to always source one either within leap itself:
 
source leaprc.ff99SB
 
or on the command line:
 
tleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff99SB
 
This decision was made because there really no "default" force field anymore and this way the user is forced to choose a force field and it should be clear to them which force field they are using.
 
All the best
Ross

  _____

From: R G V [mailto:e.raghuvir_at_gmail.com]
Sent: Sunday, July 22, 2007 23:10
To: amber_tutorial_query_at_rosswalker.co.uk
Subject: Query

Hello Sir
I have a small problem
when I type xleap or tleap I do not get the default leaprc
how do I configure that?
 
Regards 

-- 
Raghuvir R.S.Pissurlenkar
Ph.D. (Tech.) Scholar
Lect. of Pharm. Chem.
Dr. Coutinho's Drug Design Laboratory.
Dept. of Pharmaceutical Chemistry
Bombay College of Pharmacy 
Kalina, Santacruz (East), Mumbai  - 400098
Ph. No.:+91-22-26670871 Extn:46
Fax No. +91-22-26670816 

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