AMBER Archive (2006)

Subject: RE: AMBER: TI cal

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Thu Feb 23 2006 - 14:08:20 CST


Thanks, Ross

You were correct, my system was defaulting to amber7. I had to change
my $AMBERHOME path.

 

Steve

 

________________________________

From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Ross Walker
Sent: Thursday, February 23, 2006 2:26 PM
To: amber_at_scripps.edu
Subject: RE: AMBER: TI cal

 

Are you using Amber version 8?

 

Check that your $AMBERHOME variable points to the amber8 installation.

 

Try: which xleap

 

to ensure that you are using the correct version of leap.

 

All the best

Ross

 

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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
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________________________________

        From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu]
On Behalf Of Steve Seibold
        Sent: Thursday, February 23, 2006 11:03
        To: amber_at_scripps.edu
        Subject: AMBER: TI cal

        Hello AMBER users

         

        I am trying to perform the tutorial on TI calculations on your
web site. However, for some reason when I get to the xleap table of
selected atoms I DO NOT have any column labeled

        "DELTA.charge" or "Unused". I have searched the web for
information but have not found anything. What am I missing?

         

         

        Thanks

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