[AMBER] RED vIII for Amber

From: Nash, Anthony <a.nash.ucl.ac.uk>
Date: Sun, 13 Dec 2015 21:41:19 +0000

Hi all,

With the RED server having gone down, I know a link to the older version
scripts (vIII) had been publicised in this Amber community. After looking
through the various scripts, it seems relatively easy to set up on a local
system with access to Gaussian. However, after carefully going through the
only .pdf tutorial for vIII I didn't find anything to do with restraining
the calculation of point charges to certain regions of an amino acid. If I
recall correctly, the defunct online service allowed you to provide a
project and system file. One of these files enabled the user to specify a
list of atoms which would not contribute to the calculation of point
charges (essentially capped ends to an amino acid backbone). Was this one
of the differences between III and IV?

Iım getting the feeling Iıll need to move back onto Antechamber.


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Received on Sun Dec 13 2015 - 14:00:03 PST
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