AMBER: RE: Query

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 23 Jul 2007 08:13:13 -0700

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.gmail.com]
Sent: Sunday, July 22, 2007 23:10
To: amber_tutorial_query.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 
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 25 2007 - 06:07:19 PDT
Custom Search