Re: [AMBER] how to load atom type for divalent ions in leaprc.ff10?

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 1 Nov 2011 11:51:07 -0400

On Tue, Nov 01, 2011, Victor Ma wrote:
>
> I'm running AMBER on a cluster and I have no authority to change the
> $AMBERHOME/dat/leap/lib files. So is there an easy way to do it locally?

Copy everything in $AMBERHOME/dat/leap to some local directory you have
control over. Then, when you load ions8.lib, point specifically to the local
copy you have changed.

Or: copy everything under $AMBERHOME to your local directory, set your
AMBERHOME variable to point to the new location, and recompile all the
programs. This has the advantage that Amber is now under *your* control, but
you may have a learning curve as well.

....dac


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Received on Tue Nov 01 2011 - 09:00:02 PDT
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